(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'}

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Related Compounds

(2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one
CID 145139174
(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid
CID 122460499
tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate
CID 122488182
2-phenyl-N,N-bis(prop-2-enyl)cyclopropan-1-amine
CID 67720717
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
CID 175177118
(2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride
CID 163454672
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 66485215
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

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).