(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C24H24ClN3O5 — CID 57132629

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)cc(C)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C24H24ClN3O5/c1-14-7-9-16(10-8-14)19(12-21(30)31)26-24(33)27-22-20(29)11-15(2)28(23(22)32)13-17-5-3-4-6-18(17)25/h3-11,19,29H,12-13H2,1-2H3,(H,30,31)(H2,26,27,33)/t19-/m0/s1
InChIKeyKNTDPRHBTCOYNN-IBGZPJMESA-N
MW469.93 g/mol
LogP4.21
Rot. Bonds7

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 57132629) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID57132629
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)cc(C)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C24H24ClN3O5/c1-14-7-9-16(10-8-14)19(12-21(30)31)26-24(33)27-22-20(29)11-15(2)28(23(22)32)13-17-5-3-4-6-18(17)25/h3-11,19,29H,12-13H2,1-2H3,(H,30,31)(H2,26,27,33)/t19-/m0/s1
InChIKeyKNTDPRHBTCOYNN-IBGZPJMESA-N
XLogP4.21
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768101
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
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]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877
(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768821
(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-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-(4-methoxyphenyl)propanoic acid
CID 66768116
(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768346
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
CID 66768333
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 57132629) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)cc(C)n(Cc3ccccc3Cl)c2=O)cc1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is KNTDPRHBTCOYNN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-14-7-9-16(10-8-14)19(12-21(30)31)26-24(33)27-22-20(29)11-15(2)28(23(22)32)13-17-5-3-4-6-18(17)25/h3-11,19,29H,12-13H2,1-2H3,(H,30,31)(H2,26,27,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 469.93 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 57132629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).