2-amino-2-(sulfanylmethyl)but-3-enoic acid

C5H9NO2S — CID 175037122

IUPAC2-amino-2-(sulfanylmethyl)but-3-enoic acid
SMILESC=CC(N)(CS)C(=O)O
InChIInChI=1S/C5H9NO2S/c1-2-5(6,3-9)4(7)8/h2,9H,1,3,6H2,(H,7,8)
InChIKeyFRZUBOZDQPQVIU-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.12
Rot. Bonds3

About 2-amino-2-(sulfanylmethyl)but-3-enoic acid

2-amino-2-(sulfanylmethyl)but-3-enoic acid (PubChem CID 175037122) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-amino-2-(sulfanylmethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-amino-2-(sulfanylmethyl)but-3-enoic acid
PubChem CID175037122
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-amino-2-(sulfanylmethyl)but-3-enoic acid
SMILESC=CC(N)(CS)C(=O)O
InChIInChI=1S/C5H9NO2S/c1-2-5(6,3-9)4(7)8/h2,9H,1,3,6H2,(H,7,8)
InChIKeyFRZUBOZDQPQVIU-UHFFFAOYSA-N
XLogP-0.12
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127
2-amino-2-ethenylnon-8-enoic acid
CID 156562405
2-amino-2-benzylbut-3-enoic acid
CID 10976314
2-amino-2-ethenylpropanedioic acid
CID 55285950
(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride
CID 22821412
(E,2S)-2-amino-2-ethylpent-3-enoic acid
CID 55284732
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
2-amino-2-ethenylpentanediamide
CID 88795242
(2R)-2-amino-2-(sulfanylmethyl)pent-4-enamide
CID 87585546
(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid
CID 94462022
2-aminoethanethiol;prop-2-enoic acid
CID 159161663
2-amino-2-pent-4-enylhept-6-enoic acid
CID 87318887

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(sulfanylmethyl)but-3-enoic acid?
The IUPAC name of 2-amino-2-(sulfanylmethyl)but-3-enoic acid (CID 175037122) is 2-amino-2-(sulfanylmethyl)but-3-enoic acid.
What is the SMILES notation for 2-amino-2-(sulfanylmethyl)but-3-enoic acid?
The canonical SMILES for 2-amino-2-(sulfanylmethyl)but-3-enoic acid is C=CC(N)(CS)C(=O)O.
What is the InChIKey of 2-amino-2-(sulfanylmethyl)but-3-enoic acid?
The InChIKey is FRZUBOZDQPQVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-2-5(6,3-9)4(7)8/h2,9H,1,3,6H2,(H,7,8).
What are the key properties of 2-amino-2-(sulfanylmethyl)but-3-enoic acid?
2-amino-2-(sulfanylmethyl)but-3-enoic acid has a molecular weight of 147.20 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(sulfanylmethyl)but-3-enoic acid is sourced from PubChem (CID 175037122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).