(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid

C17H23FN2O2 — CID 122457821

IUPAC(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid
SMILESC=CCN(CCC[C@H](N)C(=O)O)C1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12/h2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22)/t14-,15-,16?/m0/s1
InChIKeyIBHDVHVTSKRPBO-KSCSMHSMSA-N
MW306.38 g/mol
LogP2.36
Rot. Bonds9

About (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid

(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid (PubChem CID 122457821) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid
PubChem CID122457821
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid
SMILESC=CCN(CCC[C@H](N)C(=O)O)C1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12/h2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22)/t14-,15-,16?/m0/s1
InChIKeyIBHDVHVTSKRPBO-KSCSMHSMSA-N
XLogP2.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic 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-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid (CID 122457821) is (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid is C=CCN(CCC[C@H](N)C(=O)O)C1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid?
The InChIKey is IBHDVHVTSKRPBO-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12/h2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22)/t14-,15-,16?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid?
(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid is sourced from PubChem (CID 122457821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).