Boc-phe (4-nhac) -oh

CAT: 0127-OR1042287-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1042287-01Size:100 mg

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CAS Number

114117-42-9

MDL Number

MFCD01317028

Purity

98%

Smiles

CC(NC1=CC=C(C[C@H](NC(OC(C)(C)C)=O)C(O)=O)C=C1)=O

Chemical Information

(S)-3-(4-Acetamidophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

CAS Number	114117-42-9
PubChem CID	56777163
IUPAC Name	(2S)-3-(4-acetamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Molecular Formula	C16H22N2O5
Molecular Weight	322.36
XLogP	1
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	23
Formal Charge	0
Complexity	436

SMILES

CC(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C16H22N2O5/c1-10(19)17-12-7-5-11(6-8-12)9-13(14(20)21)18-15(22)23-16(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t13-/m0/s1

InChIKey

ZVPYVOLFCSHVSR-ZDUSSCGKSA-N

Chemical Structure

2D Structure

CAS: 114117-42-9

CID: 56777163

Formula: C16H22N2O5

MW: 322.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.36
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	322.15287181
Monoisotopic Mass	322.15287181
Topological Polar Surface Area	105 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
FF162379-01	Fmoc-4-amino-D-Phe (Boc) -4-amino-D-Phe (Boc) -OH
A-4375.0001	Boc-4-cyano-Phe-OH
5-04142	Boc-Phe(4-NH2)-OMe
5-04059	Boc-Phe(4-I)-OMe
5-04032	Boc-Phe(4-F)-OH
5-05972	Boc-Phe(4-NHFmoc)-OH
5-04140	Boc-Phe(4-NH2)-OH
A-4385.0005	Boc-4-phenyl-Phe-OH
5-03885	Boc-Phe(4-Cl)-OH
HY-W008486-01	Boc-Phe (4-Cl) -OH