Z-Thr-NH2

CAT: 0127-OR1037076Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1037076Size:25 g

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CAS Number

49705-98-8

MDL Number

MFCD00038587

Purity

98%

Smiles

O=C(N[C@@H]([C@H](O)C)C(N)=O)OCC1=CC=CC=C1

Chemical Information

Benzyl [R-(R*,S*)]-(1-carbamoyl-2-hydroxypropyl)carbamate

CAS Number	49705-98-8
PubChem CID	6452156
IUPAC Name	[(2R,3S)-1-amino-2-benzyl-3-hydroxy-1-oxobutan-2-yl] carbamate
Molecular Formula	C12H16N2O4
Molecular Weight	252.27
XLogP	0
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	18
Formal Charge	0
Complexity	315

SMILES

C[C@@H]([C@](CC1=CC=CC=C1)(C(=O)N)OC(=O)N)O

InChI

InChI=1S/C12H16N2O4/c1-8(15)12(10(13)16,18-11(14)17)7-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3,(H2,13,16)(H2,14,17)/t8-,12+/m0/s1

InChIKey

XYJIXTMTYOGXGG-QPUJVOFHSA-N

Chemical Structure

2D Structure

CAS: 49705-98-8

CID: 6452156

Formula: C12H16N2O4

MW: 252.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	252.27
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	252.11100700
Monoisotopic Mass	252.11100700
Topological Polar Surface Area	116 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	315
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes