Monomethylauristatin E Impurity 12

CAT: 1299-RM-M752012-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M752012-01Size:10 mg

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CAS Number

2381287-02-9

Synonyms

(3R,4S,5S) -4-amino-3-methoxy-5-methylheptanoic acid

Molecular Formula

C9H19NO3

Molecular Weight

189.26

Target Alternative Name

Monomethylauristatin

Chemical Information

(3R,4S,5S)-4-amino-3-methoxy-5-methylheptanoic acid

CAS Number	2381287-02-9
PubChem CID	176473132
IUPAC Name	(3R,4S,5S)-4-amino-3-methoxy-5-methylheptanoic acid
Molecular Formula	C9H19NO3
Molecular Weight	189.25
XLogP	-1.8
Topological Polar Surface Area	72.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	13
Formal Charge	0
Complexity	161

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N

InChI

InChI=1S/C9H19NO3/c1-4-6(2)9(10)7(13-3)5-8(11)12/h6-7,9H,4-5,10H2,1-3H3,(H,11,12)/t6-,7+,9-/m0/s1

InChIKey

NIBBIKLJRAVDQL-OOZYFLPDSA-N

Chemical Structure

2D Structure

CAS: 2381287-02-9

CID: 176473132

Formula: C9H19NO3

MW: 189.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.25
XLogP3	-1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	189.13649347
Monoisotopic Mass	189.13649347
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	161
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-M752013-01	Monomethylauristatin E Impurity 13
RM-M752011-01	Monomethylauristatin E Impurity 11
RM-M752002-01	Monomethylauristatin E Impurity 2
RM-M752008-01	Monomethylauristatin E Impurity 8
RM-M752006-01	Monomethylauristatin E Impurity 6
RM-M752010-01	Monomethylauristatin E Impurity 10
RM-M752009-01	Monomethylauristatin E Impurity 9
RM-M752007-01	Monomethylauristatin E Impurity 7
RM-M752005-01	Monomethylauristatin E Impurity 5
RM-M752004-01	Monomethylauristatin E Impurity 4

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