3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

C14H21ClN2O3S — CID 119911993

IUPAC3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCSc1ccccc1NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-6-4-5-7-12(11)20-3;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H
InChIKeyQYBWBXIOMBYDEH-UHFFFAOYSA-N
MW332.85 g/mol
LogP2.56
Rot. Bonds7

About 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 119911993) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
PubChem CID119911993
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCSc1ccccc1NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-6-4-5-7-12(11)20-3;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H
InChIKeyQYBWBXIOMBYDEH-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912127
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide;hydrochloride
CID 119674747
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911900
(2R)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517819
2-[2-hydroxyethyl(methyl)amino]-N-naphthalen-1-ylpropanamide
CID 110880711
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 78676271
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (CID 119911993) is 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is CSc1ccccc1NC(=O)C(C)N(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The InChIKey is QYBWBXIOMBYDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-6-4-5-7-12(11)20-3;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H.
What are the key properties of 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 332.85 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).