(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C28H26ClN3O6 — CID 66768841

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C28H26ClN3O6/c1-2-38-19-10-7-9-17(14-19)22(15-24(33)34)30-28(37)31-25-26(35)20-11-4-6-13-23(20)32(27(25)36)16-18-8-3-5-12-21(18)29/h3-14,22,35H,2,15-16H2,1H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyKWERLLNOPYMBKB-QFIPXVFZSA-N
MW535.98 g/mol
LogP5.14
Rot. Bonds9

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768841) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID66768841
Molecular FormulaC28H26ClN3O6
Molecular Weight535.98 g/mol
Exact Mass535.15
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C28H26ClN3O6/c1-2-38-19-10-7-9-17(14-19)22(15-24(33)34)30-28(37)31-25-26(35)20-11-4-6-13-23(20)32(27(25)36)16-18-8-3-5-12-21(18)29/h3-14,22,35H,2,15-16H2,1H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyKWERLLNOPYMBKB-QFIPXVFZSA-N
XLogP5.14
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-6-hydroxy-1H-quinolin-4-one
CID 11596444
3-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(1-hydroxy-2-(3-methoxyphenyl)ethyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44562539
Ethyl 4-(4-chlorophenyl)-6-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16020107
8-{4-[(5-Chloro-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carbonyl)-amino]-phenoxy}-octanoic acid
CID 54731765
2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CID 177655101
3-[4-[[3-[(4-Chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
CID 134823067
3-[4-[[3-[(4-Chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
CID 134823169
Methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate
CID 134823285
3-[3-[4-[[1-[(4-Chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid
CID 134823292
Benzanilide, 2-chloro-N-(1-((2-(diethylamino)ethyl)carbamoyl)ethyl)-4'-ethoxy-, salicylate
CID 54675929
N-(3-chloro-4-fluorophenyl)-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 24205455
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-(2-ethoxyphenyl)acetamide
CID 91894852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768841) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is KWERLLNOPYMBKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c1-2-38-19-10-7-9-17(14-19)22(15-24(33)34)30-28(37)31-25-26(35)20-11-4-6-13-23(20)32(27(25)36)16-18-8-3-5-12-21(18)29/h3-14,22,35H,2,15-16H2,1H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 535.98 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).