2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid

C9H19NO2S — CID 123718615

IUPAC2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
SMILESCCC(C(C)(C)S)C(C)(N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-6(8(2,3)13)9(4,10)7(11)12/h6,13H,5,10H2,1-4H3,(H,11,12)
InChIKeyVWNQQWFUJNWOKQ-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.52
Rot. Bonds4

About 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid

2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid (PubChem CID 123718615) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
PubChem CID123718615
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
SMILESCCC(C(C)(C)S)C(C)(N)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-6(8(2,3)13)9(4,10)7(11)12/h6,13H,5,10H2,1-4H3,(H,11,12)
InChIKeyVWNQQWFUJNWOKQ-UHFFFAOYSA-N
XLogP1.52
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic 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

(2S)-2-amino-3-ethyl-2-methylpentanoic acid;hydrochloride
CID 165389637
2,3-diamino-2-methylpentanoic acid
CID 174904940
2-amino-5-hydroxy-3-(2-hydroxypropyl)-2-methylhexanoic acid
CID 175971387
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
2-amino-2-sulfanylbutanoic acid
CID 18369133
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672
2-amino-4-hydroxy-2-methylhexanoic acid
CID 87771326
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid
CID 54112864

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid?
The IUPAC name of 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid (CID 123718615) is 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid.
What is the SMILES notation for 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid?
The canonical SMILES for 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid is CCC(C(C)(C)S)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid?
The InChIKey is VWNQQWFUJNWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-6(8(2,3)13)9(4,10)7(11)12/h6,13H,5,10H2,1-4H3,(H,11,12).
What are the key properties of 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid?
2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid is sourced from PubChem (CID 123718615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).