(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid

C23H23ClN2O4 — CID 59515709

IUPAC(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C23H23ClN2O4/c1-13(2)20(23(29)30)26-12-11-17-18(22(26)28)5-4-6-19(17)25-21(27)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H,25,27)(H,29,30)/t14-,20+/m0/s1
InChIKeyIEKRKPGVFVYIBH-VBKZILBWSA-N
MW426.90 g/mol
LogP4.68
Rot. Bonds6

About (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid

(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid (PubChem CID 59515709) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
PubChem CID59515709
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C23H23ClN2O4/c1-13(2)20(23(29)30)26-12-11-17-18(22(26)28)5-4-6-19(17)25-21(27)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H,25,27)(H,29,30)/t14-,20+/m0/s1
InChIKeyIEKRKPGVFVYIBH-VBKZILBWSA-N
XLogP4.68
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid (CID 59515709) is (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)n1ccc2c(NC(=O)[C@@H](C)c3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid?
The InChIKey is IEKRKPGVFVYIBH-VBKZILBWSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-13(2)20(23(29)30)26-12-11-17-18(22(26)28)5-4-6-19(17)25-21(27)14(3)15-7-9-16(24)10-8-15/h4-14,20H,1-3H3,(H,25,27)(H,29,30)/t14-,20+/m0/s1.
What are the key properties of (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid?
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 59515709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).