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

C15H22N2O3S — CID 122013382

IUPAC2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1[C@@H](C)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-10(14(18)19)9-17(3)15(20)16-11(2)12-7-5-6-8-13(12)21-4/h5-8,10-11H,9H2,1-4H3,(H,16,20)(H,18,19)/t10?,11-/m1/s1
InChIKeyHUXCPJLTYDGRAM-RRKGBCIJSA-N
MW310.42 g/mol
LogP2.83
Rot. Bonds6

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

2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122013382) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
PubChem CID122013382
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1[C@@H](C)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-10(14(18)19)9-17(3)15(20)16-11(2)12-7-5-6-8-13(12)21-4/h5-8,10-11H,9H2,1-4H3,(H,16,20)(H,18,19)/t10?,11-/m1/s1
InChIKeyHUXCPJLTYDGRAM-RRKGBCIJSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013272
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122011198
3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004984
2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid
CID 122000555
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122002618
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122005980
1-[(2S)-1-ethylsulfonylpropan-2-yl]-3-[(1R)-1-(2-methylsulfanylphenyl)ethyl]urea
CID 100725745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid (CID 122013382) is 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid is CSc1ccccc1[C@@H](C)NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is HUXCPJLTYDGRAM-RRKGBCIJSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(14(18)19)9-17(3)15(20)16-11(2)12-7-5-6-8-13(12)21-4/h5-8,10-11H,9H2,1-4H3,(H,16,20)(H,18,19)/t10?,11-/m1/s1.
What are the key properties of 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).