3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid

C12H16N2O3S — CID 122079099

IUPAC3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
SMILESCSCc1ccc(NC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c1-18-8-9-2-4-10(5-3-9)14-12(17)13-7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPYJKOOWQTXSPTG-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds6

About 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid

3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 122079099) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
PubChem CID122079099
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
SMILESCSCc1ccc(NC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c1-18-8-9-2-4-10(5-3-9)14-12(17)13-7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPYJKOOWQTXSPTG-UHFFFAOYSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
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4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
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3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
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4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
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CID 46518330

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid (CID 122079099) is 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid is CSCc1ccc(NC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is PYJKOOWQTXSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-18-8-9-2-4-10(5-3-9)14-12(17)13-7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid?
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122079099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).