4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid

C21H24N4O4 — CID 163394557

IUPAC4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
SMILESCN1CCN(c2ccc(C[C@H](N)C(=O)Nc3ccc(C(=O)O)cc3)cc2)C(=O)C1
InChIInChI=1S/C21H24N4O4/c1-24-10-11-25(19(26)13-24)17-8-2-14(3-9-17)12-18(22)20(27)23-16-6-4-15(5-7-16)21(28)29/h2-9,18H,10-13,22H2,1H3,(H,23,27)(H,28,29)/t18-/m0/s1
InChIKeyKSTMQVRLZJQUMQ-SFHVURJKSA-N
MW396.45 g/mol
LogP1.17
Rot. Bonds6

About 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid

4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 163394557) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
PubChem CID163394557
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
SMILESCN1CCN(c2ccc(C[C@H](N)C(=O)Nc3ccc(C(=O)O)cc3)cc2)C(=O)C1
InChIInChI=1S/C21H24N4O4/c1-24-10-11-25(19(26)13-24)17-8-2-14(3-9-17)12-18(22)20(27)23-16-6-4-15(5-7-16)21(28)29/h2-9,18H,10-13,22H2,1H3,(H,23,27)(H,28,29)/t18-/m0/s1
InChIKeyKSTMQVRLZJQUMQ-SFHVURJKSA-N
XLogP1.17
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 175395740
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
2-amino-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanamide
CID 175395530
2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117469217
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175395738
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104
2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (CID 163394557) is 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is CN1CCN(c2ccc(C[C@H](N)C(=O)Nc3ccc(C(=O)O)cc3)cc2)C(=O)C1.
What is the InChIKey of 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The InChIKey is KSTMQVRLZJQUMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-24-10-11-25(19(26)13-24)17-8-2-14(3-9-17)12-18(22)20(27)23-16-6-4-15(5-7-16)21(28)29/h2-9,18H,10-13,22H2,1H3,(H,23,27)(H,28,29)/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 163394557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).