(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C19H18N4O3 — CID 90095503

IUPAC(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-n2ccnc2)n1
InChIInChI=1S/C19H18N4O3/c1-13-5-2-3-6-14(13)16(11-18(24)25)22-19(26)15-7-4-8-17(21-15)23-10-9-20-12-23/h2-10,12,16H,11H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyGJZKIUBNPLFKCX-INIZCTEOSA-N
MW350.38 g/mol
LogP2.52
Rot. Bonds6

About (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90095503) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90095503
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-n2ccnc2)n1
InChIInChI=1S/C19H18N4O3/c1-13-5-2-3-6-14(13)16(11-18(24)25)22-19(26)15-7-4-8-17(21-15)23-10-9-20-12-23/h2-10,12,16H,11H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyGJZKIUBNPLFKCX-INIZCTEOSA-N
XLogP2.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 90095503) is (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-n2ccnc2)n1.
What is the InChIKey of (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is GJZKIUBNPLFKCX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-5-2-3-6-14(13)16(11-18(24)25)22-19(26)15-7-4-8-17(21-15)23-10-9-20-12-23/h2-10,12,16H,11H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-imidazol-1-ylpyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90095503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).