4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid

C16H24N2O3S — CID 122002828

IUPAC4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
SMILESCSCCCNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-22-11-5-10-17-16(21)18-14(8-9-15(19)20)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXPDWGEGOQJPRJT-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.51
Rot. Bonds10

About 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid

4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid (PubChem CID 122002828) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
PubChem CID122002828
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
SMILESCSCCCNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-22-11-5-10-17-16(21)18-14(8-9-15(19)20)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXPDWGEGOQJPRJT-UHFFFAOYSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000813
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001001
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid?
The IUPAC name of 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid (CID 122002828) is 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid is CSCCCNC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid?
The InChIKey is XPDWGEGOQJPRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-22-11-5-10-17-16(21)18-14(8-9-15(19)20)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid?
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid has a molecular weight of 324.45 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 122002828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).