2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

C15H21NO4S — CID 43092761

IUPAC2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(SCC(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-10(2)8-13(15(18)19)16-14(17)9-21-12-6-4-11(20-3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRQKQYCVEWARMNW-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.40
Rot. Bonds8

About 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 43092761) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID43092761
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(SCC(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-10(2)8-13(15(18)19)16-14(17)9-21-12-6-4-11(20-3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRQKQYCVEWARMNW-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 43092761) is 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is COc1ccc(SCC(=O)NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is RQKQYCVEWARMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)8-13(15(18)19)16-14(17)9-21-12-6-4-11(20-3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 43092761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).