2-amino-2-sulfanylbutanoic acid

C4H9NO2S — CID 18369133

IUPAC2-amino-2-sulfanylbutanoic acid
SMILESCCC(N)(S)C(=O)O
InChIInChI=1S/C4H9NO2S/c1-2-4(5,8)3(6)7/h8H,2,5H2,1H3,(H,6,7)
InChIKeyMEXLNGMQWNVDSJ-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.07
Rot. Bonds2

About 2-amino-2-sulfanylbutanoic acid

2-amino-2-sulfanylbutanoic acid (PubChem CID 18369133) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-amino-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-2-sulfanylbutanoic acid
PubChem CID18369133
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name2-amino-2-sulfanylbutanoic acid
SMILESCCC(N)(S)C(=O)O
InChIInChI=1S/C4H9NO2S/c1-2-4(5,8)3(6)7/h8H,2,5H2,1H3,(H,6,7)
InChIKeyMEXLNGMQWNVDSJ-UHFFFAOYSA-N
XLogP0.07
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2,3-diamino-2-sulfanylpropanoic acid
CID 91577489
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
CID 161277125
CID 161277125
2-amino-2-iodobutanoic acid
CID 19595827
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
carbonic acid;3-ethylpentan-3-amine;methanol
CID 174474253
2,2-dicyclopropylbutanoic acid
CID 139618787
lithium;2-amino-2,3,3-trimethylpentanoic acid;hydride
CID 174387889
2,2,3,3,4,4-hexaaminohexanoic acid
CID 118047883
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-sulfanylbutanoic acid?
The IUPAC name of 2-amino-2-sulfanylbutanoic acid (CID 18369133) is 2-amino-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-2-sulfanylbutanoic acid?
The canonical SMILES for 2-amino-2-sulfanylbutanoic acid is CCC(N)(S)C(=O)O.
What is the InChIKey of 2-amino-2-sulfanylbutanoic acid?
The InChIKey is MEXLNGMQWNVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-2-4(5,8)3(6)7/h8H,2,5H2,1H3,(H,6,7).
What are the key properties of 2-amino-2-sulfanylbutanoic acid?
2-amino-2-sulfanylbutanoic acid has a molecular weight of 135.19 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-sulfanylbutanoic acid is sourced from PubChem (CID 18369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).