4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate

C11H23NO2S — CID 61302105

IUPAC4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OCCCC(C)C
InChIInChI=1S/C11H23NO2S/c1-9(2)5-4-7-14-11(13)10(12)6-8-15-3/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyHBSHVJBMWNHRFY-JTQLQIEISA-N
MW233.38 g/mol
LogP2.05
Rot. Bonds8

About 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate

4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 61302105) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID61302105
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OCCCC(C)C
InChIInChI=1S/C11H23NO2S/c1-9(2)5-4-7-14-11(13)10(12)6-8-15-3/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1
InChIKeyHBSHVJBMWNHRFY-JTQLQIEISA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119262982
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 61302105) is 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is HBSHVJBMWNHRFY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(2)5-4-7-14-11(13)10(12)6-8-15-3/h9-10H,4-8,12H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate?
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 233.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 61302105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).