2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

C13H18N2O3S — CID 88705272

IUPAC2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)N(C)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-10(9-19)13(18)15(8-12(16)17)14(2)11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H,16,17)
InChIKeyHVCZUWQEOGURRE-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.52
Rot. Bonds6

About 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 88705272) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
PubChem CID88705272
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)N(C)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-10(9-19)13(18)15(8-12(16)17)14(2)11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H,16,17)
InChIKeyHVCZUWQEOGURRE-UHFFFAOYSA-N
XLogP1.52
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid
CID 88623366
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 57223269
(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 57061099
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-(N-sulfanylanilino)acetic acid
CID 87905389
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide
CID 82116786
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745

Frequently Asked Questions

What is the IUPAC name of 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (CID 88705272) is 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is CC(CS)C(=O)N(CC(=O)O)N(C)c1ccccc1.
What is the InChIKey of 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is HVCZUWQEOGURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(9-19)13(18)15(8-12(16)17)14(2)11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 88705272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).