(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid

C8H16N2O6S — CID 6852195

IUPAC(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid
SMILESN[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIInChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5+,6+/m0/s1
InChIKeyPWFBZASPUNGGAM-KVQBGUIXSA-N
MW268.29 g/mol
LogP-2.25
Rot. Bonds8

About (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid

(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid (PubChem CID 6852195) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid
PubChem CID6852195
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid
SMILESN[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIInChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5+,6+/m0/s1
InChIKeyPWFBZASPUNGGAM-KVQBGUIXSA-N
XLogP-2.25
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.29
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic 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-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
CID 14825252
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid (CID 6852195) is (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid is N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid?
The InChIKey is PWFBZASPUNGGAM-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5+,6+/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid?
(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of -2.25, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 6852195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).