5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid

C14H19NO4S — CID 62032850

IUPAC5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCOc1ccc(SCC(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-7-12(8-6-11)20-10-13(16)15-9-3-2-4-14(17)18/h5-8H,2-4,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyRLBKPNMJDHZUEB-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds9

About 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid

5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid (PubChem CID 62032850) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
PubChem CID62032850
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCOc1ccc(SCC(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-7-12(8-6-11)20-10-13(16)15-9-3-2-4-14(17)18/h5-8H,2-4,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyRLBKPNMJDHZUEB-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 107318867
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
N-[3-(3-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 30397462
2-(4-methoxyphenyl)sulfanyl-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 92683988
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
2-(4-methoxyphenyl)sulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]acetamide
CID 97000289
3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 103153245

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid (CID 62032850) is 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid is COc1ccc(SCC(=O)NCCCCC(=O)O)cc1.
What is the InChIKey of 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The InChIKey is RLBKPNMJDHZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-11-5-7-12(8-6-11)20-10-13(16)15-9-3-2-4-14(17)18/h5-8H,2-4,9-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid is sourced from PubChem (CID 62032850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).