(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid

C8H16N2O3S — CID 140856847

IUPAC(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILES[2H]C(NC(C)=O)N[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C8H16N2O3S/c1-5(11)9-4-10-6(7(12)13)8(2,3)14/h6,10,14H,4H2,1-3H3,(H,9,11)(H,12,13)/t6-/m1/s1/i4D/t4?,6-
InChIKeyWZBZWKXRUZKOHH-OZWRGUNTSA-N
MW221.30 g/mol
LogP-0.17
Rot. Bonds5

About (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 140856847) has the molecular formula C8H16N2O3S and a molecular weight of 221.30 g/mol. Its IUPAC name is (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID140856847
Molecular FormulaC8H16N2O3S
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILES[2H]C(NC(C)=O)N[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C8H16N2O3S/c1-5(11)9-4-10-6(7(12)13)8(2,3)14/h6,10,14H,4H2,1-3H3,(H,9,11)(H,12,13)/t6-/m1/s1/i4D/t4?,6-
InChIKeyWZBZWKXRUZKOHH-OZWRGUNTSA-N
XLogP-0.17
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.17
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'}

Analyze (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 138574275
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16775534
N-(2-methyl-2-sulfanylpropyl)acetamide
CID 10374590
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415
(2S)-2-(acetamidomethylamino)propanoic acid
CID 71351158
3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
CID 16775068
2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16776269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 140856847) is (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid is [2H]C(NC(C)=O)N[C@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is WZBZWKXRUZKOHH-OZWRGUNTSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-5(11)9-4-10-6(7(12)13)8(2,3)14/h6,10,14H,4H2,1-3H3,(H,9,11)(H,12,13)/t6-/m1/s1/i4D/t4?,6-.
What are the key properties of (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid?
(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 140856847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).