3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid

C16H21NO3S — CID 60845413

IUPAC3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CSCC(=O)N(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C16H21NO3S/c1-12-3-2-4-13(9-12)10-21-11-15(18)17(14-5-6-14)8-7-16(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyZSQZOINDZSZZBZ-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.69
Rot. Bonds8

About 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid

3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 60845413) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID60845413
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CSCC(=O)N(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C16H21NO3S/c1-12-3-2-4-13(9-12)10-21-11-15(18)17(14-5-6-14)8-7-16(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyZSQZOINDZSZZBZ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 60825973
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
N-cyclobutyl-N-(3-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 102866623
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 134013781
3-[cyclopropyl-(3-methylbenzoyl)amino]propanoic acid
CID 54926450
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220
N-[(1-hydroxycyclopentyl)methyl]-N-methyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 115759947
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100647089
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
N-[4-[(dimethylamino)methyl]cyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 75361908

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid (CID 60845413) is 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid is Cc1cccc(CSCC(=O)N(CCC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is ZSQZOINDZSZZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-3-2-4-13(9-12)10-21-11-15(18)17(14-5-6-14)8-7-16(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60845413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).