(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid

C7H14N2O6S — CID 59745200

IUPAC(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S/c8-5(4-6(10)11)7(12)9-2-1-3-16(13,14)15/h5H,1-4,8H2,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1
InChIKeyBORRCKWZTYBWGQ-YFKPBYRVSA-N
MW254.26 g/mol
LogP-1.82
Rot. Bonds7

About (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid

(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid (PubChem CID 59745200) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid
PubChem CID59745200
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S/c8-5(4-6(10)11)7(12)9-2-1-3-16(13,14)15/h5H,1-4,8H2,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1
InChIKeyBORRCKWZTYBWGQ-YFKPBYRVSA-N
XLogP-1.82
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
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 (3S)-3-amino-4-oxo-4-(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

Related Compounds

Aspartylcysteine
CID 18218191
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)propanamido)-4-oxobutanoic acid
CID 46882166
(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
CID 46882281
(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid
CID 46882498
(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 46882734
L-Aspartyl-L-Cysteine
CID 53250267
N~2~-Acetyl-N-(2-sulfoethyl)-L-alpha-asparagine
CID 13631007
N-(2-Sulfoethyl)-L-alpha-asparagine
CID 14186150
(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
CID 57115194
Sulfoethyl aspartamide
CID 87170406
Succinoyltaurine
CID 18413526
3-Acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid
CID 139245342

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid (CID 59745200) is (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid is N[C@@H](CC(=O)O)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid?
The InChIKey is BORRCKWZTYBWGQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O6S/c8-5(4-6(10)11)7(12)9-2-1-3-16(13,14)15/h5H,1-4,8H2,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid?
(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of -1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid is sourced from PubChem (CID 59745200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).