(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C29H34ClN3O7 — CID 66768482

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCc1cn(Cc2c(Cl)cccc2OCC)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1O
InChIInChI=1S/C29H34ClN3O7/c1-4-9-19-16-33(17-21-22(30)12-8-13-24(21)40-6-3)28(37)26(27(19)36)32-29(38)31-23(15-25(34)35)18-10-7-11-20(14-18)39-5-2/h7-8,10-14,16,23,36H,4-6,9,15,17H2,1-3H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1
InChIKeyVFZDKKFKRPPGFK-QHCPKHFHSA-N
MW572.06 g/mol
LogP5.34
Rot. Bonds13

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768482) has the molecular formula C29H34ClN3O7 and a molecular weight of 572.06 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID66768482
Molecular FormulaC29H34ClN3O7
Molecular Weight572.06 g/mol
Exact Mass571.21
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCc1cn(Cc2c(Cl)cccc2OCC)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1O
InChIInChI=1S/C29H34ClN3O7/c1-4-9-19-16-33(17-21-22(30)12-8-13-24(21)40-6-3)28(37)26(27(19)36)32-29(38)31-23(15-25(34)35)18-10-7-11-20(14-18)39-5-2/h7-8,10-14,16,23,36H,4-6,9,15,17H2,1-3H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1
InChIKeyVFZDKKFKRPPGFK-QHCPKHFHSA-N
XLogP5.34
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-{2-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2952111
(2S)-2-[5-[3-(4-tert-butylphenoxy)phenyl]-3-[2-[2-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxoimidazol-1-yl]hexanoic acid
CID 44382752
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91894879
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91894927
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91894929
N-[(2-Chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894996
(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10280459
(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10281482
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009
6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid
CID 21036876
4-(3-Chlorophenyl)-3-[3-[[4-(2,4-difluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077765
4-(3-Chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077769

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768482) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCCc1cn(Cc2c(Cl)cccc2OCC)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is VFZDKKFKRPPGFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34ClN3O7/c1-4-9-19-16-33(17-21-22(30)12-8-13-24(21)40-6-3)28(37)26(27(19)36)32-29(38)31-23(15-25(34)35)18-10-7-11-20(14-18)39-5-2/h7-8,10-14,16,23,36H,4-6,9,15,17H2,1-3H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 572.06 g/mol, XLogP of 5.34, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).