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

C23H20ClN3O7 — CID 41111925

IUPAC(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H20ClN3O7/c24-14-7-5-12(6-8-14)21(31)26-17(22(32)27-18(23(33)34)11-20(29)30)9-13-10-19(28)25-16-4-2-1-3-15(13)16/h1-8,10,17-18H,9,11H2,(H,25,28)(H,26,31)(H,27,32)(H,29,30)(H,33,34)/t17-,18+/m1/s1
InChIKeyMKLDEWFVEYBALZ-MSOLQXFVSA-N
MW485.88 g/mol
LogP1.57
Rot. Bonds9

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

(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid (PubChem CID 41111925) has the molecular formula C23H20ClN3O7 and a molecular weight of 485.88 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
PubChem CID41111925
Molecular FormulaC23H20ClN3O7
Molecular Weight485.88 g/mol
Exact Mass485.10
IUPAC Name(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C23H20ClN3O7/c24-14-7-5-12(6-8-14)21(31)26-17(22(32)27-18(23(33)34)11-20(29)30)9-13-10-19(28)25-16-4-2-1-3-15(13)16/h1-8,10,17-18H,9,11H2,(H,25,28)(H,26,31)(H,27,32)(H,29,30)(H,33,34)/t17-,18+/m1/s1
InChIKeyMKLDEWFVEYBALZ-MSOLQXFVSA-N
XLogP1.57
TPSA165.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
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
2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
CID 42625482
S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118035487
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid (CID 41111925) is (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid is O=C(O)C[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-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid?
The InChIKey is MKLDEWFVEYBALZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H20ClN3O7/c24-14-7-5-12(6-8-14)21(31)26-17(22(32)27-18(23(33)34)11-20(29)30)9-13-10-19(28)25-16-4-2-1-3-15(13)16/h1-8,10,17-18H,9,11H2,(H,25,28)(H,26,31)(H,27,32)(H,29,30)(H,33,34)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid?
(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid has a molecular weight of 485.88 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 41111925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).