3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid

C14H18N2O3S — CID 107642341

IUPAC3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-14(19)16(10-6-7-10)9-8-13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyZICQJGNDOSDIQE-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.88
Rot. Bonds6

About 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid

3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 107642341) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
PubChem CID107642341
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
SMILESCSc1ccccc1NC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-14(19)16(10-6-7-10)9-8-13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyZICQJGNDOSDIQE-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
CID 86987117
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 111790521
3-[cyclopropyl-(4-methylcyclohexyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 56525115
3-[methyl-[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 119911993
2-[2-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 62534801
3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 104727639
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
CID 62535184
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
2-[(2-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978712
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
2-[cyclopropyl-[(2-iodophenyl)carbamoyl]amino]acetic acid
CID 54978431

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid (CID 107642341) is 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid is CSc1ccccc1NC(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZICQJGNDOSDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-14(19)16(10-6-7-10)9-8-13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107642341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).