3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid

C11H14N2O5S — CID 67328334

IUPAC3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC(N)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-19(17,18)8-4-2-7(3-5-8)11(16)13-9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyPPCAAFCELYCPET-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.42
Rot. Bonds5

About 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid

3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 67328334) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
PubChem CID67328334
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC(N)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O5S/c1-19(17,18)8-4-2-7(3-5-8)11(16)13-9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyPPCAAFCELYCPET-UHFFFAOYSA-N
XLogP-0.42
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonylbenzohydrazide
CID 11042107
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
N-(2-amino-1-cyclopropylethyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119617428
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methylsulfonylbenzamide
CID 103940884

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (CID 67328334) is 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is CS(=O)(=O)c1ccc(C(=O)NC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is PPCAAFCELYCPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-19(17,18)8-4-2-7(3-5-8)11(16)13-9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 286.31 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 67328334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).