3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid

C14H20N2O3S — CID 122013272

IUPAC3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1[C@H](C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H20N2O3S/c1-10(11-6-4-5-7-12(11)20-3)15-14(19)16(2)9-8-13(17)18/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyBWFWQAPTNANKLA-JTQLQIEISA-N
MW296.39 g/mol
LogP2.59
Rot. Bonds6

About 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid

3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122013272) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
PubChem CID122013272
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1[C@H](C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H20N2O3S/c1-10(11-6-4-5-7-12(11)20-3)15-14(19)16(2)9-8-13(17)18/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyBWFWQAPTNANKLA-JTQLQIEISA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888
3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002190
3-[[1-(2-fluorophenyl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122003284
3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid
CID 119911517
3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 119911993
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267
3-[methyl-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122006749
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
1-[(2S)-1-ethylsulfonylpropan-2-yl]-3-[(1R)-1-(2-methylsulfanylphenyl)ethyl]urea
CID 100725745
3-[2,3-diphenylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122005203

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid (CID 122013272) is 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid is CSc1ccccc1[C@H](C)NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is BWFWQAPTNANKLA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(11-6-4-5-7-12(11)20-3)15-14(19)16(2)9-8-13(17)18/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122013272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).