4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid

C20H24N2O3S — CID 122088884

IUPAC4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCSc1ccc(C)c(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H24N2O3S/c1-14-8-10-17(26-2)13-18(14)22-20(25)21-16(9-11-19(23)24)12-15-6-4-3-5-7-15/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeySSCRRMQQSSPYPM-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.31
Rot. Bonds8

About 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid

4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122088884) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122088884
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCSc1ccc(C)c(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H24N2O3S/c1-14-8-10-17(26-2)13-18(14)22-20(25)21-16(9-11-19(23)24)12-15-6-4-3-5-7-15/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeySSCRRMQQSSPYPM-UHFFFAOYSA-N
XLogP4.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122090156
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[(4-methoxy-2,3,6-trimethylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122093496
4-[(2-methoxy-5-methyl-3-pyridinyl)carbamoylamino]-5-phenylpentanoic acid
CID 122086037
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid (CID 122088884) is 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid is CSc1ccc(C)c(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is SSCRRMQQSSPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-8-10-17(26-2)13-18(14)22-20(25)21-16(9-11-19(23)24)12-15-6-4-3-5-7-15/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid?
4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 372.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122088884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).