(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C24H25ClN4O4 — CID 70097653

IUPAC(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(C(N)c3ccccc3Cl)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C24H25ClN4O4/c1-13-7-9-15(10-8-13)19(12-20(30)31)28-24(33)29-22-17(11-14(2)27-23(22)32)21(26)16-5-3-4-6-18(16)25/h3-11,19,21H,12,26H2,1-2H3,(H,27,32)(H,30,31)(H2,28,29,33)/t19-,21?/m0/s1
InChIKeySCFIXANEFNJERB-ZQRQZVKFSA-N
MW468.94 g/mol
LogP4.03
Rot. Bonds7

About (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 70097653) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID70097653
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(C(N)c3ccccc3Cl)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C24H25ClN4O4/c1-13-7-9-15(10-8-13)19(12-20(30)31)28-24(33)29-22-17(11-14(2)27-23(22)32)21(26)16-5-3-4-6-18(16)25/h3-11,19,21H,12,26H2,1-2H3,(H,27,32)(H,30,31)(H2,28,29,33)/t19-,21?/m0/s1
InChIKeySCFIXANEFNJERB-ZQRQZVKFSA-N
XLogP4.03
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 57132629
(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
(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
CID 68840372
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432117
(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768821
(3S)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877
(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]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-ethylphenyl)propanoic acid
CID 66768882
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768372
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 70097653) is (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(C(N)c3ccccc3Cl)cc(C)[nH]c2=O)cc1.
What is the InChIKey of (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is SCFIXANEFNJERB-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-13-7-9-15(10-8-13)19(12-20(30)31)28-24(33)29-22-17(11-14(2)27-23(22)32)21(26)16-5-3-4-6-18(16)25/h3-11,19,21H,12,26H2,1-2H3,(H,27,32)(H,30,31)(H2,28,29,33)/t19-,21?/m0/s1.
What are the key properties of (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 468.94 g/mol, XLogP of 4.03, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[amino-(2-chlorophenyl)methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 70097653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).