(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C29H26ClFN2O4 — CID 68808154

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(C2=CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H26ClFN2O4/c1-18-4-2-7-24(30)26(18)27(34)32-25(29(36)37)16-19-8-10-20(11-9-19)21-12-14-33(15-13-21)28(35)22-5-3-6-23(31)17-22/h2-12,17,25H,13-16H2,1H3,(H,32,34)(H,36,37)/t25-/m0/s1
InChIKeyFKJCERMQOPQLIJ-VWLOTQADSA-N
MW520.99 g/mol
LogP5.14
Rot. Bonds7

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 68808154) has the molecular formula C29H26ClFN2O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID68808154
Molecular FormulaC29H26ClFN2O4
Molecular Weight520.99 g/mol
Exact Mass520.16
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(C2=CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H26ClFN2O4/c1-18-4-2-7-24(30)26(18)27(34)32-25(29(36)37)16-19-8-10-20(11-9-19)21-12-14-33(15-13-21)28(35)22-5-3-6-23(31)17-22/h2-12,17,25H,13-16H2,1H3,(H,32,34)(H,36,37)/t25-/m0/s1
InChIKeyFKJCERMQOPQLIJ-VWLOTQADSA-N
XLogP5.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68927849
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 16739999
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 141178412
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70769674
(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
CID 139894003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 68808154) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(C2=CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is FKJCERMQOPQLIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26ClFN2O4/c1-18-4-2-7-24(30)26(18)27(34)32-25(29(36)37)16-19-8-10-20(11-9-19)21-12-14-33(15-13-21)28(35)22-5-3-6-23(31)17-22/h2-12,17,25H,13-16H2,1H3,(H,32,34)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 520.99 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-(3-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68808154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).