2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid

C12H15NO4S — CID 54883315

IUPAC2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
SMILESCC(C(N)=O)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8(11(13)14)18(17)10(12(15)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyKGBZJCMKEYXMDN-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.30
Rot. Bonds6

About 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid

2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid (PubChem CID 54883315) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
PubChem CID54883315
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
SMILESCC(C(N)=O)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8(11(13)14)18(17)10(12(15)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyKGBZJCMKEYXMDN-UHFFFAOYSA-N
XLogP0.30
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
CID 60982139
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid
CID 172695903
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
4-phenyl-2-propan-2-ylsulfinylbutanoic acid
CID 123112541
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid (CID 54883315) is 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid is CC(C(N)=O)S(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid?
The InChIKey is KGBZJCMKEYXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(11(13)14)18(17)10(12(15)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid?
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 54883315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).