3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid

C19H21NO3S — CID 120537007

IUPAC3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(C)CC(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-13-8-9-16(19(23)20-12-14(2)11-18(21)22)17(10-13)24-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBLOOVNLDFNVBHY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.99
Rot. Bonds7

About 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid

3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 120537007) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid
PubChem CID120537007
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(C)CC(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-13-8-9-16(19(23)20-12-14(2)11-18(21)22)17(10-13)24-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBLOOVNLDFNVBHY-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
CID 75503685
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
4-benzamido-3-methylbutanoic acid
CID 81064617
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
cis-(1R,3S)-3-[(4-methyl-2-phenylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678923
2,4-dimethyl-N-[(2S)-2-phenylpropyl]benzamide
CID 26778990

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid (CID 120537007) is 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid is Cc1ccc(C(=O)NCC(C)CC(=O)O)c(Sc2ccccc2)c1.
What is the InChIKey of 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is BLOOVNLDFNVBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-8-9-16(19(23)20-12-14(2)11-18(21)22)17(10-13)24-15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid?
3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 120537007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).