(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C23H22ClN3O4 — CID 102594257

IUPAC(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)cnc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13-10-16(22(24)25-12-13)21-19(31-3)9-8-17(26-21)23(30)27-18(11-20(28)29)15-7-5-4-6-14(15)2/h4-10,12,18H,11H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyHVIWEBKCGZWHMC-SFHVURJKSA-N
MW439.90 g/mol
LogP4.37
Rot. Bonds7

About (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 102594257) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID102594257
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)cnc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13-10-16(22(24)25-12-13)21-19(31-3)9-8-17(26-21)23(30)27-18(11-20(28)29)15-7-5-4-6-14(15)2/h4-10,12,18H,11H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyHVIWEBKCGZWHMC-SFHVURJKSA-N
XLogP4.37
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 102594257) is (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)cnc1Cl.
What is the InChIKey of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is HVIWEBKCGZWHMC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13-10-16(22(24)25-12-13)21-19(31-3)9-8-17(26-21)23(30)27-18(11-20(28)29)15-7-5-4-6-14(15)2/h4-10,12,18H,11H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 439.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 102594257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).