(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid

C8H17NO5S2 — CID 59771648

IUPAC(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid
SMILESCSCC[C@@H](NCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H17NO5S2/c1-15-5-3-7(8(10)11)9-4-2-6-16(12,13)14/h7,9H,2-6H2,1H3,(H,10,11)(H,12,13,14)/t7-/m1/s1
InChIKeyHZLYPYGOLGOPPV-SSDOTTSWSA-N
MW271.36 g/mol
LogP0.06
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid (PubChem CID 59771648) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid
PubChem CID59771648
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid
SMILESCSCC[C@@H](NCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H17NO5S2/c1-15-5-3-7(8(10)11)9-4-2-6-16(12,13)14/h7,9H,2-6H2,1H3,(H,10,11)(H,12,13,14)/t7-/m1/s1
InChIKeyHZLYPYGOLGOPPV-SSDOTTSWSA-N
XLogP0.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid (CID 59771648) is (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid is CSCC[C@@H](NCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid?
The InChIKey is HZLYPYGOLGOPPV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-15-5-3-7(8(10)11)9-4-2-6-16(12,13)14/h7,9H,2-6H2,1H3,(H,10,11)(H,12,13,14)/t7-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(3-sulfopropylamino)butanoic acid is sourced from PubChem (CID 59771648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).