4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid

C15H21NO4S — CID 62032424

IUPAC4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1cccc(C(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-3-8-20-12-6-4-5-11(10-12)14(17)16-13(15(18)19)7-9-21-2/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBWQGPLIEMBGQRS-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.41
Rot. Bonds9

About 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid

4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid (PubChem CID 62032424) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
PubChem CID62032424
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1cccc(C(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-3-8-20-12-6-4-5-11(10-12)14(17)16-13(15(18)19)7-9-21-2/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBWQGPLIEMBGQRS-UHFFFAOYSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methoxy-2-[(3-propan-2-yloxybenzoyl)amino]butanoic acid
CID 62921331
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid (CID 62032424) is 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid is CCCOc1cccc(C(=O)NC(CCSC)C(=O)O)c1.
What is the InChIKey of 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid?
The InChIKey is BWQGPLIEMBGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-8-20-12-6-4-5-11(10-12)14(17)16-13(15(18)19)7-9-21-2/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid?
4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 62032424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).