(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

C29H34ClN3O7 — CID 66768040

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
SMILESCCCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OCC)c(OCC)c2)c1O
InChIInChI=1S/C29H34ClN3O7/c1-4-9-20-17-33(16-19-10-7-8-11-21(19)30)28(37)26(27(20)36)32-29(38)31-22(15-25(34)35)18-12-13-23(39-5-2)24(14-18)40-6-3/h7-8,10-14,17,22,36H,4-6,9,15-16H2,1-3H3,(H,34,35)(H2,31,32,38)/t22-/m0/s1
InChIKeyBQGXXTMLECUTPV-QFIPXVFZSA-N
MW572.06 g/mol
LogP5.34
Rot. Bonds13

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (PubChem CID 66768040) has the molecular formula C29H34ClN3O7 and a molecular weight of 572.06 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
PubChem CID66768040
Molecular FormulaC29H34ClN3O7
Molecular Weight572.06 g/mol
Exact Mass571.21
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
SMILESCCCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OCC)c(OCC)c2)c1O
InChIInChI=1S/C29H34ClN3O7/c1-4-9-20-17-33(16-19-10-7-8-11-21(19)30)28(37)26(27(20)36)32-29(38)31-22(15-25(34)35)18-12-13-23(39-5-2)24(14-18)40-6-3/h7-8,10-14,17,22,36H,4-6,9,15-16H2,1-3H3,(H,34,35)(H2,31,32,38)/t22-/m0/s1
InChIKeyBQGXXTMLECUTPV-QFIPXVFZSA-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

(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
CID 66768582
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-ethylphenyl)propanoic acid
CID 66768882
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 66768116
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
CID 54710567
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
CID 66768895
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768894
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
CID 54703631
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768101
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (CID 66768040) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is CCCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OCC)c(OCC)c2)c1O.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The InChIKey is BQGXXTMLECUTPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34ClN3O7/c1-4-9-20-17-33(16-19-10-7-8-11-21(19)30)28(37)26(27(20)36)32-29(38)31-22(15-25(34)35)18-12-13-23(39-5-2)24(14-18)40-6-3/h7-8,10-14,17,22,36H,4-6,9,15-16H2,1-3H3,(H,34,35)(H2,31,32,38)/t22-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)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-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).