(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid

C9H19NO2S — CID 107773647

IUPAC(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
SMILESCCCC(C)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-3-4-7(2)5-13-6-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7?,8-/m1/s1
InChIKeyYQUQPYDAAVSAKE-BRFYHDHCSA-N
MW205.32 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid

(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid (PubChem CID 107773647) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
PubChem CID107773647
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
SMILESCCCC(C)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-3-4-7(2)5-13-6-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7?,8-/m1/s1
InChIKeyYQUQPYDAAVSAKE-BRFYHDHCSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
2-amino-3-(2-methylpentoxy)propanoic acid
CID 103282764
4-(2-methylpentylsulfanyl)butan-2-amine
CID 66232136
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-methyl-2-(2-methylpentylsulfanyl)propanoic acid
CID 81223418
2-amino-4-(2-methylpentoxy)butanoic acid
CID 103284909
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid (CID 107773647) is (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid is CCCC(C)CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid?
The InChIKey is YQUQPYDAAVSAKE-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-4-7(2)5-13-6-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7?,8-/m1/s1.
What are the key properties of (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid?
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid is sourced from PubChem (CID 107773647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).