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

C23H20Cl2N2O4 — CID 10139365

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H20Cl2N2O4/c1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyWVTAFEUTNNWYQO-SFHVURJKSA-N
MW459.33 g/mol
LogP4.09
Rot. Bonds6

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (PubChem CID 10139365) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
PubChem CID10139365
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
SMILESCc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H20Cl2N2O4/c1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyWVTAFEUTNNWYQO-SFHVURJKSA-N
XLogP4.09
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid (CID 10139365) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
The InChIKey is WVTAFEUTNNWYQO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid has a molecular weight of 459.33 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 10139365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).