(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid

C5H11NO3S — CID 87314479

IUPAC(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NCS)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-3(7)4(5(8)9)6-2-10/h3-4,6-7,10H,2H2,1H3,(H,8,9)/t3-,4+/m1/s1
InChIKeyKCKCDESJIFQDSV-DMTCNVIQSA-N
MW165.21 g/mol
LogP-0.70
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid (PubChem CID 87314479) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid
PubChem CID87314479
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NCS)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-3(7)4(5(8)9)6-2-10/h3-4,6-7,10H,2H2,1H3,(H,8,9)/t3-,4+/m1/s1
InChIKeyKCKCDESJIFQDSV-DMTCNVIQSA-N
XLogP-0.70
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
CID 54383324
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
(2S,3R)-3-hydroxy-2-(2-oxoethylamino)butanoic acid
CID 88693917
(2R)-2-(sulfanylmethylamino)propanoic acid
CID 54134346
2-[(2-amino-2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 90020733
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(3R)-2-formamido-3-hydroxybutanoic acid
CID 154963962
3-hydroxy-2-(2-oxohydrazinyl)butanoic acid
CID 134347170
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid (CID 87314479) is (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid is C[C@@H](O)[C@H](NCS)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid?
The InChIKey is KCKCDESJIFQDSV-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-3(7)4(5(8)9)6-2-10/h3-4,6-7,10H,2H2,1H3,(H,8,9)/t3-,4+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid is sourced from PubChem (CID 87314479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).