2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid

C5H9NO3S — CID 45040535

IUPAC2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid
SMILES[2H]C([2H])([2H])C(S)C(=O)N[13CH2]C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i1D3,2+1
InChIKeyYTGJWQPHMWSCST-HZPPXAECSA-N
MW167.21 g/mol
LogP-0.49
Rot. Bonds4

About 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid

2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid (PubChem CID 45040535) has the molecular formula C5H9NO3S and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid
PubChem CID45040535
Molecular FormulaC5H9NO3S
Molecular Weight167.21 g/mol
Exact Mass167.05
IUPAC Name2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid
SMILES[2H]C([2H])([2H])C(S)C(=O)N[13CH2]C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i1D3,2+1
InChIKeyYTGJWQPHMWSCST-HZPPXAECSA-N
XLogP-0.49
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic 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-(2-sulfanylpropanoylamino)acetic acid
CID 5483
(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid
CID 158370316
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
CID 76968776
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[[(3S)-2,3-diaminobutanoyl]amino]acetic acid;2-methylpropane
CID 143300236
2-(3-deuteriopropanoylamino)acetic acid
CID 170555172
ethane;(2R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylpropanamide
CID 145330870
propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate
CID 124677164
propan-2-yl 2-(2-sulfanylpropanoylamino)acetate
CID 86138159

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid (CID 45040535) is 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid is [2H]C([2H])([2H])C(S)C(=O)N[13CH2]C(=O)O.
What is the InChIKey of 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is YTGJWQPHMWSCST-HZPPXAECSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i1D3,2+1.
What are the key properties of 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid?
2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 167.21 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 45040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).