2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid

C13H17NO3S — CID 60793469

IUPAC2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
SMILESCC(CSC(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H17NO3S/c1-9(12(14)15)8-18-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyDHBOFJOOGJXSKR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.54
Rot. Bonds7

About 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid

2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 60793469) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
PubChem CID60793469
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
SMILESCC(CSC(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H17NO3S/c1-9(12(14)15)8-18-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyDHBOFJOOGJXSKR-UHFFFAOYSA-N
XLogP1.54
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 107041021

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid (CID 60793469) is 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid is CC(CSC(Cc1ccccc1)C(=O)O)C(N)=O.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is DHBOFJOOGJXSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(12(14)15)8-18-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid?
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 60793469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).