(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride

C15H29ClN2O — CID 18656760

IUPAC(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride
SMILESC=C[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-4-13(10-12-8-6-5-7-9-12)17-15(18)14(16)11(2)3;/h4,11-14H,1,5-10,16H2,2-3H3,(H,17,18);1H/t13-,14+;/m1./s1
InChIKeyUIWDSSDMWFSLNF-DFQHDRSWSA-N
MW288.86 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride (PubChem CID 18656760) has the molecular formula C15H29ClN2O and a molecular weight of 288.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride
PubChem CID18656760
Molecular FormulaC15H29ClN2O
Molecular Weight288.86 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride
SMILESC=C[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-4-13(10-12-8-6-5-7-9-12)17-15(18)14(16)11(2)3;/h4,11-14H,1,5-10,16H2,2-3H3,(H,17,18);1H/t13-,14+;/m1./s1
InChIKeyUIWDSSDMWFSLNF-DFQHDRSWSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride (CID 18656760) is (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride is C=C[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride?
The InChIKey is UIWDSSDMWFSLNF-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H28N2O.ClH/c1-4-13(10-12-8-6-5-7-9-12)17-15(18)14(16)11(2)3;/h4,11-14H,1,5-10,16H2,2-3H3,(H,17,18);1H/t13-,14+;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride has a molecular weight of 288.86 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-cyclohexylbut-3-en-2-yl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 18656760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).