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

C24H23ClN4O7 — CID 42625482

IUPAC2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
SMILESN[C@@H](COC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C24H23ClN4O7/c25-15-7-5-13(6-8-15)22(33)29-19(24(35)36-12-17(26)23(34)27-11-21(31)32)9-14-10-20(30)28-18-4-2-1-3-16(14)18/h1-8,10,17,19H,9,11-12,26H2,(H,27,34)(H,28,30)(H,29,33)(H,31,32)/t17-,19-/m0/s1
InChIKeyAVMAGJDRVVACGO-HKUYNNGSSA-N
MW514.92 g/mol
LogP0.59
Rot. Bonds10

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

2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid (PubChem CID 42625482) has the molecular formula C24H23ClN4O7 and a molecular weight of 514.92 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
PubChem CID42625482
Molecular FormulaC24H23ClN4O7
Molecular Weight514.92 g/mol
Exact Mass514.13
IUPAC Name2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
SMILESN[C@@H](COC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C24H23ClN4O7/c25-15-7-5-13(6-8-15)22(33)29-19(24(35)36-12-17(26)23(34)27-11-21(31)32)9-14-10-20(30)28-18-4-2-1-3-16(14)18/h1-8,10,17,19H,9,11-12,26H2,(H,27,34)(H,28,30)(H,29,33)(H,31,32)/t17-,19-/m0/s1
InChIKeyAVMAGJDRVVACGO-HKUYNNGSSA-N
XLogP0.59
TPSA180.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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
(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
CID 41111925
4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
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
butanedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 175356654
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 86296442
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035165
2-piperidin-1-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035262

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid (CID 42625482) is 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid is N[C@@H](COC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid?
The InChIKey is AVMAGJDRVVACGO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H23ClN4O7/c25-15-7-5-13(6-8-15)22(33)29-19(24(35)36-12-17(26)23(34)27-11-21(31)32)9-14-10-20(30)28-18-4-2-1-3-16(14)18/h1-8,10,17,19H,9,11-12,26H2,(H,27,34)(H,28,30)(H,29,33)(H,31,32)/t17-,19-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid?
2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid has a molecular weight of 514.92 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid is sourced from PubChem (CID 42625482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).