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

C28H32ClN3O7 — CID 66768467

IUPAC(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1=O
InChIInChI=1S/C28H32ClN3O7/c1-4-12-39-23-11-7-10-21(29)20(23)16-32-15-17(3)26(35)25(27(32)36)31-28(37)30-22(14-24(33)34)18-8-6-9-19(13-18)38-5-2/h6-11,13,15,22,35H,4-5,12,14,16H2,1-3H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyRVOKAXOJSCOHDD-QFIPXVFZSA-N
MW558.03 g/mol
LogP5.09
Rot. Bonds12

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

(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768467) has the molecular formula C28H32ClN3O7 and a molecular weight of 558.03 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID66768467
Molecular FormulaC28H32ClN3O7
Molecular Weight558.03 g/mol
Exact Mass557.19
IUPAC Name(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1=O
InChIInChI=1S/C28H32ClN3O7/c1-4-12-39-23-11-7-10-21(29)20(23)16-32-15-17(3)26(35)25(27(32)36)31-28(37)30-22(14-24(33)34)18-8-6-9-19(13-18)38-5-2/h6-11,13,15,22,35H,4-5,12,14,16H2,1-3H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
InChIKeyRVOKAXOJSCOHDD-QFIPXVFZSA-N
XLogP5.09
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768467) is (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC)c2)c1=O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is RVOKAXOJSCOHDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32ClN3O7/c1-4-12-39-23-11-7-10-21(29)20(23)16-32-15-17(3)26(35)25(27(32)36)31-28(37)30-22(14-24(33)34)18-8-6-9-19(13-18)38-5-2/h6-11,13,15,22,35H,4-5,12,14,16H2,1-3H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 5.09, 12 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-propoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).