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

C22H26N4O4 — CID 175395740

IUPAC4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
SMILESCCN1CCN(c2ccc(C[C@H](N)C(=O)Nc3ccc(C(=O)O)cc3)cc2)C(=O)C1
InChIInChI=1S/C22H26N4O4/c1-2-25-11-12-26(20(27)14-25)18-9-3-15(4-10-18)13-19(23)21(28)24-17-7-5-16(6-8-17)22(29)30/h3-10,19H,2,11-14,23H2,1H3,(H,24,28)(H,29,30)/t19-/m0/s1
InChIKeyTVUCSYZDIVXFDJ-IBGZPJMESA-N
MW410.47 g/mol
LogP1.56
Rot. Bonds7

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

4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 175395740) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
PubChem CID175395740
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
SMILESCCN1CCN(c2ccc(C[C@H](N)C(=O)Nc3ccc(C(=O)O)cc3)cc2)C(=O)C1
InChIInChI=1S/C22H26N4O4/c1-2-25-11-12-26(20(27)14-25)18-9-3-15(4-10-18)13-19(23)21(28)24-17-7-5-16(6-8-17)22(29)30/h3-10,19H,2,11-14,23H2,1H3,(H,24,28)(H,29,30)/t19-/m0/s1
InChIKeyTVUCSYZDIVXFDJ-IBGZPJMESA-N
XLogP1.56
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
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
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
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
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
(2R)-2-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-3-phenylpropanamide
CID 78984653
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 42239391
(2S)-2-amino-N-[4-(2-oxoimidazolidin-1-yl)phenyl]butanamide;hydrochloride
CID 119276073

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (CID 175395740) is 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is CCN1CCN(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-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The InChIKey is TVUCSYZDIVXFDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-25-11-12-26(20(27)14-25)18-9-3-15(4-10-18)13-19(23)21(28)24-17-7-5-16(6-8-17)22(29)30/h3-10,19H,2,11-14,23H2,1H3,(H,24,28)(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.56, 7 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-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175395740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).