cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate

C20H21N3O4 — CID 146337624

IUPACcyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate
SMILESN#CCOC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(N)cc1
InChIInChI=1S/C20H21N3O4/c21-12-13-26-19(24)18(11-8-15-4-2-1-3-5-15)23-20(25)27-14-16-6-9-17(22)10-7-16/h1-7,9-10,18H,8,11,13-14,22H2,(H,23,25)/t18-/m0/s1
InChIKeyMMBKVSRJVXUZEQ-SFHVURJKSA-N
MW367.41 g/mol
LogP2.56
Rot. Bonds8

About cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate

cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate (PubChem CID 146337624) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate
PubChem CID146337624
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namecyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate
SMILESN#CCOC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(N)cc1
InChIInChI=1S/C20H21N3O4/c21-12-13-26-19(24)18(11-8-15-4-2-1-3-5-15)23-20(25)27-14-16-6-9-17(22)10-7-16/h1-7,9-10,18H,8,11,13-14,22H2,(H,23,25)/t18-/m0/s1
InChIKeyMMBKVSRJVXUZEQ-SFHVURJKSA-N
XLogP2.56
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate (CID 146337624) is cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate is N#CCOC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccc(N)cc1.
What is the InChIKey of cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate?
The InChIKey is MMBKVSRJVXUZEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-12-13-26-19(24)18(11-8-15-4-2-1-3-5-15)23-20(25)27-14-16-6-9-17(22)10-7-16/h1-7,9-10,18H,8,11,13-14,22H2,(H,23,25)/t18-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate?
cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate has a molecular weight of 367.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 146337624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).