3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid

C16H21NO3S — CID 60844706

IUPAC3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
SMILESCc1ccc(SCCC(=O)N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-2-6-14(7-3-12)21-11-9-15(18)17(13-4-5-13)10-8-16(19)20/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyLPTNLGFGOXTLKB-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.94
Rot. Bonds8

About 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid

3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid (PubChem CID 60844706) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
PubChem CID60844706
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
SMILESCc1ccc(SCCC(=O)N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-2-6-14(7-3-12)21-11-9-15(18)17(13-4-5-13)10-8-16(19)20/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyLPTNLGFGOXTLKB-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60830242
3-(4-chlorophenyl)sulfanyl-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43577284
N-cyclopropyl-3-(3,4-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 43577392
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
3-(4-chlorophenyl)sulfanyl-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824335
N-cyclobutyl-3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 102866164
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
3-[cyclopropyl-[1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 65054486
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60845413

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid (CID 60844706) is 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid is Cc1ccc(SCCC(=O)N(CCC(=O)O)C2CC2)cc1.
What is the InChIKey of 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is LPTNLGFGOXTLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-2-6-14(7-3-12)21-11-9-15(18)17(13-4-5-13)10-8-16(19)20/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid?
3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 60844706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).