(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid

C22H25FN2O3 — CID 71087637

IUPAC(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C22H25FN2O3/c1-13(2)11-20(22(27)28)25-21(26)18-10-9-17(15-5-6-15)19(24-18)12-14-3-7-16(23)8-4-14/h3-4,7-10,13,15,20H,5-6,11-12H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyOECSVXTWFPBKNL-FQEVSTJZSA-N
MW384.45 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 71087637) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID71087637
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C22H25FN2O3/c1-13(2)11-20(22(27)28)25-21(26)18-10-9-17(15-5-6-15)19(24-18)12-14-3-7-16(23)8-4-14/h3-4,7-10,13,15,20H,5-6,11-12H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyOECSVXTWFPBKNL-FQEVSTJZSA-N
XLogP3.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid (CID 71087637) is (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is OECSVXTWFPBKNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-13(2)11-20(22(27)28)25-21(26)18-10-9-17(15-5-6-15)19(24-18)12-14-3-7-16(23)8-4-14/h3-4,7-10,13,15,20H,5-6,11-12H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 384.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71087637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).