3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid

C15H20N2O4S — CID 119222954

IUPAC3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
SMILESCSCC(C)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(9-22-2)14(20)17-12-5-3-11(4-6-12)15(21)16-8-7-13(18)19/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyRRBGZHHKFZJLHG-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.83
Rot. Bonds8

About 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119222954) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
PubChem CID119222954
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
SMILESCSCC(C)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S/c1-10(9-22-2)14(20)17-12-5-3-11(4-6-12)15(21)16-8-7-13(18)19/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyRRBGZHHKFZJLHG-UHFFFAOYSA-N
XLogP1.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
CID 119223044
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
CID 119222956
3-[[4-(2-cyclopentyloxybutanoylamino)benzoyl]amino]propanoic acid
CID 119222959
3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222875
N-[4-(2-hydroxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 75381692
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
4-[[(2R)-2-aminopropanoyl]amino]-N-propylbenzamide;hydrochloride
CID 119297917
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid (CID 119222954) is 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid is CSCC(C)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is RRBGZHHKFZJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10(9-22-2)14(20)17-12-5-3-11(4-6-12)15(21)16-8-7-13(18)19/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19).
What are the key properties of 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).