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

C27H30ClN3O9 — CID 142464903

IUPAC(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1O
InChIInChI=1S/C27H30ClN3O9/c1-16-14-31(15-19-20(28)6-3-7-22(19)40-11-9-33)26(37)24(25(16)36)30-27(38)29-21(13-23(34)35)17-4-2-5-18(12-17)39-10-8-32/h2-7,12,14,21,32-33,36H,8-11,13,15H2,1H3,(H,34,35)(H2,29,30,38)/t21-/m0/s1
InChIKeyQGSUPYBXCNBVJQ-NRFANRHFSA-N
MW576.00 g/mol
LogP2.64
Rot. Bonds13

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

(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid (PubChem CID 142464903) has the molecular formula C27H30ClN3O9 and a molecular weight of 576.00 g/mol. Its IUPAC name is (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
PubChem CID142464903
Molecular FormulaC27H30ClN3O9
Molecular Weight576.00 g/mol
Exact Mass575.17
IUPAC Name(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1O
InChIInChI=1S/C27H30ClN3O9/c1-16-14-31(15-19-20(28)6-3-7-22(19)40-11-9-33)26(37)24(25(16)36)30-27(38)29-21(13-23(34)35)17-4-2-5-18(12-17)39-10-8-32/h2-7,12,14,21,32-33,36H,8-11,13,15H2,1H3,(H,34,35)(H2,29,30,38)/t21-/m0/s1
InChIKeyQGSUPYBXCNBVJQ-NRFANRHFSA-N
XLogP2.64
TPSA179.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.00
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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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
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
(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
4-(3-Chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077769
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66768161
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 66768291
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
CID 66768322
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(difluoromethoxy)phenyl]propanoic acid
CID 66768323

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid (CID 142464903) is (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid is Cc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1O.
What is the InChIKey of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
The InChIKey is QGSUPYBXCNBVJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN3O9/c1-16-14-31(15-19-20(28)6-3-7-22(19)40-11-9-33)26(37)24(25(16)36)30-27(38)29-21(13-23(34)35)17-4-2-5-18(12-17)39-10-8-32/h2-7,12,14,21,32-33,36H,8-11,13,15H2,1H3,(H,34,35)(H2,29,30,38)/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid has a molecular weight of 576.00 g/mol, XLogP of 2.64, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-hydroxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 142464903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).