2-amino-2-propyl-3-sulfanylbutanedioic acid

C7H13NO4S — CID 89375735

IUPAC2-amino-2-propyl-3-sulfanylbutanedioic acid
SMILESCCCC(N)(C(=O)O)C(S)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-2-3-7(8,6(11)12)4(13)5(9)10/h4,13H,2-3,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyCMJAKTFXPRWGRD-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.05
Rot. Bonds5

About 2-amino-2-propyl-3-sulfanylbutanedioic acid

2-amino-2-propyl-3-sulfanylbutanedioic acid (PubChem CID 89375735) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-amino-2-propyl-3-sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-amino-2-propyl-3-sulfanylbutanedioic acid
PubChem CID89375735
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-amino-2-propyl-3-sulfanylbutanedioic acid
SMILESCCCC(N)(C(=O)O)C(S)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-2-3-7(8,6(11)12)4(13)5(9)10/h4,13H,2-3,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyCMJAKTFXPRWGRD-UHFFFAOYSA-N
XLogP-0.05
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-propyl-3-sulfanylbutanedioic 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-methyl-2-propylpent-4-enoic acid
CID 11062857
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
CID 154153268
2-amino-2-(dimethylamino)pentanoic acid
CID 87316301
2-amino-2-methylsulfanylpentanoic acid
CID 175192194
(2S)-2-amino-2-(2-fluoroethyl)-3-methylbutanoic acid
CID 125427224
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride
CID 154662201
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
2-amino-4-hydroxy-4-propylheptanoic acid
CID 14320933

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-propyl-3-sulfanylbutanedioic acid?
The IUPAC name of 2-amino-2-propyl-3-sulfanylbutanedioic acid (CID 89375735) is 2-amino-2-propyl-3-sulfanylbutanedioic acid.
What is the SMILES notation for 2-amino-2-propyl-3-sulfanylbutanedioic acid?
The canonical SMILES for 2-amino-2-propyl-3-sulfanylbutanedioic acid is CCCC(N)(C(=O)O)C(S)C(=O)O.
What is the InChIKey of 2-amino-2-propyl-3-sulfanylbutanedioic acid?
The InChIKey is CMJAKTFXPRWGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-2-3-7(8,6(11)12)4(13)5(9)10/h4,13H,2-3,8H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-amino-2-propyl-3-sulfanylbutanedioic acid?
2-amino-2-propyl-3-sulfanylbutanedioic acid has a molecular weight of 207.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-propyl-3-sulfanylbutanedioic acid is sourced from PubChem (CID 89375735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).