2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid

C19H21F2N3O3 — CID 166274408

IUPAC2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid
SMILESO=C(NCC(c1ccccc1)C(F)F)NC(CCc1ccncc1)C(=O)O
InChIInChI=1S/C19H21F2N3O3/c20-17(21)15(14-4-2-1-3-5-14)12-23-19(27)24-16(18(25)26)7-6-13-8-10-22-11-9-13/h1-5,8-11,15-17H,6-7,12H2,(H,25,26)(H2,23,24,27)
InChIKeyLEDVTDYDPXPINH-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.82
Rot. Bonds9

About 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid

2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid (PubChem CID 166274408) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid
PubChem CID166274408
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid
SMILESO=C(NCC(c1ccccc1)C(F)F)NC(CCc1ccncc1)C(=O)O
InChIInChI=1S/C19H21F2N3O3/c20-17(21)15(14-4-2-1-3-5-14)12-23-19(27)24-16(18(25)26)7-6-13-8-10-22-11-9-13/h1-5,8-11,15-17H,6-7,12H2,(H,25,26)(H2,23,24,27)
InChIKeyLEDVTDYDPXPINH-UHFFFAOYSA-N
XLogP2.82
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-4-pyridin-4-ylbutanoic acid
CID 70278068
(2R)-4-phenyl-2-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 146096385
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid (CID 166274408) is 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid is O=C(NCC(c1ccccc1)C(F)F)NC(CCc1ccncc1)C(=O)O.
What is the InChIKey of 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid?
The InChIKey is LEDVTDYDPXPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-17(21)15(14-4-2-1-3-5-14)12-23-19(27)24-16(18(25)26)7-6-13-8-10-22-11-9-13/h1-5,8-11,15-17H,6-7,12H2,(H,25,26)(H2,23,24,27).
What are the key properties of 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid?
2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid has a molecular weight of 377.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoro-2-phenylpropyl)carbamoylamino]-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 166274408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).