4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid

C23H22ClN3O5 — CID 41129627

IUPAC4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O5/c24-16-9-7-14(8-10-16)22(31)27-19(23(32)25-11-3-6-21(29)30)12-15-13-20(28)26-18-5-2-1-4-17(15)18/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H,25,32)(H,26,28)(H,27,31)(H,29,30)/t19-/m1/s1
InChIKeyPMKAPTNCWUZITM-LJQANCHMSA-N
MW455.90 g/mol
LogP2.50
Rot. Bonds9

About 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid

4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid (PubChem CID 41129627) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
PubChem CID41129627
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O5/c24-16-9-7-14(8-10-16)22(31)27-19(23(32)25-11-3-6-21(29)30)12-15-13-20(28)26-18-5-2-1-4-17(15)18/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H,25,32)(H,26,28)(H,27,31)(H,29,30)/t19-/m1/s1
InChIKeyPMKAPTNCWUZITM-LJQANCHMSA-N
XLogP2.50
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
CID 41111925
(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 40899869
potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
4-chloro-N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide
CID 118035009
2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
CID 42625482
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118035487
2-methylsulfanylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035318
2-(N-methylanilino)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035187
cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
butanedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 175356654

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid (CID 41129627) is 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The InChIKey is PMKAPTNCWUZITM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c24-16-9-7-14(8-10-16)22(31)27-19(23(32)25-11-3-6-21(29)30)12-15-13-20(28)26-18-5-2-1-4-17(15)18/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H,25,32)(H,26,28)(H,27,31)(H,29,30)/t19-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid has a molecular weight of 455.90 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 41129627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).