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

C28H32ClN3O7 — CID 66768095

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(C)n(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C28H32ClN3O7/c1-5-38-19-10-7-9-18(13-19)22(14-24(33)34)30-28(37)31-25-26(35)16(3)17(4)32(27(25)36)15-20-21(29)11-8-12-23(20)39-6-2/h7-13,22,35H,5-6,14-15H2,1-4H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyYVGHMQWAVCVWDE-QFIPXVFZSA-N
MW558.03 g/mol
LogP5.01
Rot. Bonds11

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

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768095) has the molecular formula C28H32ClN3O7 and a molecular weight of 558.03 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID66768095
Molecular FormulaC28H32ClN3O7
Molecular Weight558.03 g/mol
Exact Mass557.19
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(C)n(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C28H32ClN3O7/c1-5-38-19-10-7-9-18(13-19)22(14-24(33)34)30-28(37)31-25-26(35)16(3)17(4)32(27(25)36)15-20-21(29)11-8-12-23(20)39-6-2/h7-13,22,35H,5-6,14-15H2,1-4H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyYVGHMQWAVCVWDE-QFIPXVFZSA-N
XLogP5.01
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid with MolForge

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Related Compounds

Ethyl 4-{2-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2938499
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-[(4-methoxyphenyl)methyl]acetamide
CID 91894926
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-[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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768095) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(C)n(Cc3c(Cl)cccc3OCC)c2=O)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is YVGHMQWAVCVWDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32ClN3O7/c1-5-38-19-10-7-9-18(13-19)22(14-24(33)34)30-28(37)31-25-26(35)16(3)17(4)32(27(25)36)15-20-21(29)11-8-12-23(20)39-6-2/h7-13,22,35H,5-6,14-15H2,1-4H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 5.01, 11 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-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).