(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride

C13H29ClN2O2S — CID 119343091

IUPAC(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(CCO)CC(C)C.Cl
InChIInChI=1S/C13H28N2O2S.ClH/c1-10(2)8-11(4-6-16)9-15-13(17)12(14)5-7-18-3;/h10-12,16H,4-9,14H2,1-3H3,(H,15,17);1H/t11?,12-;/m0./s1
InChIKeyWXBHOMROBLPDCV-MMFRDWCLSA-N
MW312.91 g/mol
LogP1.65
Rot. Bonds10

About (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119343091) has the molecular formula C13H29ClN2O2S and a molecular weight of 312.91 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119343091
Molecular FormulaC13H29ClN2O2S
Molecular Weight312.91 g/mol
Exact Mass312.16
IUPAC Name(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(CCO)CC(C)C.Cl
InChIInChI=1S/C13H28N2O2S.ClH/c1-10(2)8-11(4-6-16)9-15-13(17)12(14)5-7-18-3;/h10-12,16H,4-9,14H2,1-3H3,(H,15,17);1H/t11?,12-;/m0./s1
InChIKeyWXBHOMROBLPDCV-MMFRDWCLSA-N
XLogP1.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylpentanamide
CID 119817789
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
(2S)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide;hydrochloride
CID 119790717
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2R)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide
CID 104903746
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-3,3-dimethylbutanamide;hydrochloride
CID 119817764
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methylpropanamide
CID 111662419
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
CID 81072542
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119343091) is (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(CCO)CC(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is WXBHOMROBLPDCV-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H28N2O2S.ClH/c1-10(2)8-11(4-6-16)9-15-13(17)12(14)5-7-18-3;/h10-12,16H,4-9,14H2,1-3H3,(H,15,17);1H/t11?,12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 312.91 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119343091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).