4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid

C14H19NO3S — CID 120546684

IUPAC4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
SMILESCSCC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-19-10-13(16)15-12(7-8-14(17)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXWMSXOYMJVTCJZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds8

About 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid

4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid (PubChem CID 120546684) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
PubChem CID120546684
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
SMILESCSCC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-19-10-13(16)15-12(7-8-14(17)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyXWMSXOYMJVTCJZ-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
4-(2-ethoxypropanoylamino)-5-phenylpentanoic acid
CID 120547298
4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid
CID 120546668
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027258
4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
CID 120546957
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120547199
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid (CID 120546684) is 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid is CSCC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid?
The InChIKey is XWMSXOYMJVTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-19-10-13(16)15-12(7-8-14(17)18)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid?
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).