(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid

C21H18FN3O4 — CID 102594247

IUPAC(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)nc2)nc1
InChIInChI=1S/C21H18FN3O4/c1-29-14-7-9-17(24-12-14)13-6-8-18(23-11-13)21(28)25-19(10-20(26)27)15-4-2-3-5-16(15)22/h2-9,11-12,19H,10H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyPGYMNJJPHBBSMN-IBGZPJMESA-N
MW395.39 g/mol
LogP3.24
Rot. Bonds7

About (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 102594247) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID102594247
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)nc2)nc1
InChIInChI=1S/C21H18FN3O4/c1-29-14-7-9-17(24-12-14)13-6-8-18(23-11-13)21(28)25-19(10-20(26)27)15-4-2-3-5-16(15)22/h2-9,11-12,19H,10H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyPGYMNJJPHBBSMN-IBGZPJMESA-N
XLogP3.24
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid (CID 102594247) is (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid is COc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)nc2)nc1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is PGYMNJJPHBBSMN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-29-14-7-9-17(24-12-14)13-6-8-18(23-11-13)21(28)25-19(10-20(26)27)15-4-2-3-5-16(15)22/h2-9,11-12,19H,10H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 395.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[[5-(5-methoxy-2-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102594247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).