(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C24H24N4O4S — CID 67745353

IUPAC(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H24N4O4S/c1-17-26-21-15-25-13-12-22(21)28(17)16-19-8-10-20(11-9-19)33(31,32)27(2)23(24(29)30)14-18-6-4-3-5-7-18/h3-13,15,23H,14,16H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyNDZASIGKPIVZJW-QHCPKHFHSA-N
MW464.55 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 67745353) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID67745353
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H24N4O4S/c1-17-26-21-15-25-13-12-22(21)28(17)16-19-8-10-20(11-9-19)33(31,32)27(2)23(24(29)30)14-18-6-4-3-5-7-18/h3-13,15,23H,14,16H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyNDZASIGKPIVZJW-QHCPKHFHSA-N
XLogP3.10
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 67745353) is (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is NDZASIGKPIVZJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-17-26-21-15-25-13-12-22(21)28(17)16-19-8-10-20(11-9-19)33(31,32)27(2)23(24(29)30)14-18-6-4-3-5-7-18/h3-13,15,23H,14,16H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 464.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).