3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid

C16H23NO3S — CID 119232958

IUPAC3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H23NO3S/c1-12(2)15(16(20)17(3)10-9-14(18)19)21-11-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,18,19)
InChIKeyZDVRLGMSPCUYCK-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.88
Rot. Bonds8

About 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid

3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid (PubChem CID 119232958) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid
PubChem CID119232958
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H23NO3S/c1-12(2)15(16(20)17(3)10-9-14(18)19)21-11-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,18,19)
InChIKeyZDVRLGMSPCUYCK-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119497245
3-[methyl-(3-methyl-2-phenylpentanoyl)amino]propanoic acid
CID 60990079
3-[methyl(2-naphthalen-2-ylpropanoyl)amino]propanoic acid
CID 119362623
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
CID 119548621
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid
CID 119198417
3-[2-(2-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989857
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid (CID 119232958) is 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid is CC(C)C(SCc1ccccc1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid?
The InChIKey is ZDVRLGMSPCUYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)15(16(20)17(3)10-9-14(18)19)21-11-13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid?
3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119232958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).