(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide

C9H20N2OS — CID 63959729

IUPAC(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide
SMILESCSCCNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H20N2OS/c1-7(2)6-8(10)9(12)11-4-5-13-3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyJXTPSTZMVLNYFY-QMMMGPOBSA-N
MW204.34 g/mol
LogP0.84
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide

(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide (PubChem CID 63959729) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide
PubChem CID63959729
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide
SMILESCSCCNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H20N2OS/c1-7(2)6-8(10)9(12)11-4-5-13-3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyJXTPSTZMVLNYFY-QMMMGPOBSA-N
XLogP0.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide (CID 63959729) is (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide is CSCCNC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide?
The InChIKey is JXTPSTZMVLNYFY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-7(2)6-8(10)9(12)11-4-5-13-3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide?
(2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide has a molecular weight of 204.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(2-methylsulfanylethyl)pentanamide is sourced from PubChem (CID 63959729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).