(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid

C21H18FN3O4 — CID 102594246

IUPAC(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccncc1
InChIInChI=1S/C21H18FN3O4/c1-29-18-7-6-16(24-20(18)13-8-10-23-11-9-13)21(28)25-17(12-19(26)27)14-4-2-3-5-15(14)22/h2-11,17H,12H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyKDXXAIIRDRGBGE-KRWDZBQOSA-N
MW395.39 g/mol
LogP3.24
Rot. Bonds7

About (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid (PubChem CID 102594246) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid
PubChem CID102594246
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccncc1
InChIInChI=1S/C21H18FN3O4/c1-29-18-7-6-16(24-20(18)13-8-10-23-11-9-13)21(28)25-17(12-19(26)27)14-4-2-3-5-15(14)22/h2-11,17H,12H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyKDXXAIIRDRGBGE-KRWDZBQOSA-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-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid (CID 102594246) is (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccncc1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid?
The InChIKey is KDXXAIIRDRGBGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-29-18-7-6-16(24-20(18)13-8-10-23-11-9-13)21(28)25-17(12-19(26)27)14-4-2-3-5-15(14)22/h2-11,17H,12H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-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-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 102594246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).