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

C23H22ClN3O5 — CID 40899869

IUPAC(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H22ClN3O5/c1-2-17(23(31)32)26-22(30)19(27-21(29)13-7-9-15(24)10-8-13)11-14-12-20(28)25-18-6-4-3-5-16(14)18/h3-10,12,17,19H,2,11H2,1H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/t17-,19-/m0/s1
InChIKeyOTGCNLMXRLINMR-HKUYNNGSSA-N
MW455.90 g/mol
LogP2.50
Rot. Bonds8

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

(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid (PubChem CID 40899869) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
PubChem CID40899869
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H22ClN3O5/c1-2-17(23(31)32)26-22(30)19(27-21(29)13-7-9-15(24)10-8-13)11-14-12-20(28)25-18-6-4-3-5-16(14)18/h3-10,12,17,19H,2,11H2,1H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/t17-,19-/m0/s1
InChIKeyOTGCNLMXRLINMR-HKUYNNGSSA-N
XLogP2.50
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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

Analyze (2S)-2-[[(2S)-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
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-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
2-[(3,4-dichlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CID 13342119
2-[(2,4-dichlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CID 13471558
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
4-chloro-N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide
CID 118035009
2-(N-methylanilino)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035187
2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
CID 42625482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid (CID 40899869) is (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
The InChIKey is OTGCNLMXRLINMR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-2-17(23(31)32)26-22(30)19(27-21(29)13-7-9-15(24)10-8-13)11-14-12-20(28)25-18-6-4-3-5-16(14)18/h3-10,12,17,19H,2,11H2,1H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-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, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 40899869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).