(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

C24H23ClN2O4 — CID 10138062

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C24H23ClN2O4/c1-14-5-4-6-18(25)21(14)22(28)26-19(24(30)31)13-16-7-9-17(10-8-16)20-15(2)11-12-27(3)23(20)29/h4-12,19H,13H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeySQKRZWKSHPTTCU-IBGZPJMESA-N
MW438.91 g/mol
LogP3.75
Rot. Bonds6

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (PubChem CID 10138062) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
PubChem CID10138062
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C24H23ClN2O4/c1-14-5-4-6-18(25)21(14)22(28)26-19(24(30)31)13-16-7-9-17(10-8-16)20-15(2)11-12-27(3)23(20)29/h4-12,19H,13H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeySQKRZWKSHPTTCU-IBGZPJMESA-N
XLogP3.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (CID 10138062) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The InChIKey is SQKRZWKSHPTTCU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-14-5-4-6-18(25)21(14)22(28)26-19(24(30)31)13-16-7-9-17(10-8-16)20-15(2)11-12-27(3)23(20)29/h4-12,19H,13H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid has a molecular weight of 438.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 10138062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).