(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

C25H39FN4O3 — CID 146208926

IUPAC(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C25H39FN4O3/c1-3-18(4-2)23(31)29-21(24(32)33)11-16-30-15-6-12-25(26,17-30)13-10-20-9-8-19-7-5-14-27-22(19)28-20/h8-9,18,21H,3-7,10-17H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t21-,25-/m0/s1
InChIKeyWWHHEEIGXNLONN-OFVILXPXSA-N
MW462.61 g/mol
LogP3.57
Rot. Bonds11

About (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146208926) has the molecular formula C25H39FN4O3 and a molecular weight of 462.61 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146208926
Molecular FormulaC25H39FN4O3
Molecular Weight462.61 g/mol
Exact Mass462.30
IUPAC Name(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESCCC(CC)C(=O)N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C25H39FN4O3/c1-3-18(4-2)23(31)29-21(24(32)33)11-16-30-15-6-12-25(26,17-30)13-10-20-9-8-19-7-5-14-27-22(19)28-20/h8-9,18,21H,3-7,10-17H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t21-,25-/m0/s1
InChIKeyWWHHEEIGXNLONN-OFVILXPXSA-N
XLogP3.57
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146208926) is (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is CCC(CC)C(=O)N[C@@H](CCN1CCC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is WWHHEEIGXNLONN-OFVILXPXSA-N. The full InChI is InChI=1S/C25H39FN4O3/c1-3-18(4-2)23(31)29-21(24(32)33)11-16-30-15-6-12-25(26,17-30)13-10-20-9-8-19-7-5-14-27-22(19)28-20/h8-9,18,21H,3-7,10-17H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 462.61 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbutanoylamino)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).