4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid

C17H22N4O7 — CID 166977544

IUPAC4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H22N4O7/c1-10(20-17(27)28-9-11-5-3-2-4-6-11)15(24)19-8-14(23)21-12(16(25)26)7-13(18)22/h2-6,10,12H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,27)(H,21,23)(H,25,26)/t10-,12?/m0/s1
InChIKeySDEKWKOEGTZDMZ-NUHJPDEHSA-N
MW394.38 g/mol
LogP-1.14
Rot. Bonds10

About 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid

4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid (PubChem CID 166977544) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
PubChem CID166977544
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H22N4O7/c1-10(20-17(27)28-9-11-5-3-2-4-6-11)15(24)19-8-14(23)21-12(16(25)26)7-13(18)22/h2-6,10,12H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,27)(H,21,23)(H,25,26)/t10-,12?/m0/s1
InChIKeySDEKWKOEGTZDMZ-NUHJPDEHSA-N
XLogP-1.14
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135150640
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
CID 164673496
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
CID 11228114
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid (CID 166977544) is 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid?
The InChIKey is SDEKWKOEGTZDMZ-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-10(20-17(27)28-9-11-5-3-2-4-6-11)15(24)19-8-14(23)21-12(16(25)26)7-13(18)22/h2-6,10,12H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,27)(H,21,23)(H,25,26)/t10-,12?/m0/s1.
What are the key properties of 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid?
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid has a molecular weight of 394.38 g/mol, XLogP of -1.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 166977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).