5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid

C17H19NO4S — CID 123183728

IUPAC5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid
SMILESCOC(=O)c1sccc1NCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-22-17(21)15-14(9-11-23-15)18-10-5-8-13(16(19)20)12-6-3-2-4-7-12/h2-4,6-7,9,11,13,18H,5,8,10H2,1H3,(H,19,20)
InChIKeyBMKXCEJLRXMTAQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.60
Rot. Bonds8

About 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid

5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid (PubChem CID 123183728) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid.

Molecular Properties

Compound Name5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid
PubChem CID123183728
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid
SMILESCOC(=O)c1sccc1NCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-22-17(21)15-14(9-11-23-15)18-10-5-8-13(16(19)20)12-6-3-2-4-7-12/h2-4,6-7,9,11,13,18H,5,8,10H2,1H3,(H,19,20)
InChIKeyBMKXCEJLRXMTAQ-UHFFFAOYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid?
The IUPAC name of 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid (CID 123183728) is 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid.
What is the SMILES notation for 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid?
The canonical SMILES for 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid is COC(=O)c1sccc1NCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid?
The InChIKey is BMKXCEJLRXMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-22-17(21)15-14(9-11-23-15)18-10-5-8-13(16(19)20)12-6-3-2-4-7-12/h2-4,6-7,9,11,13,18H,5,8,10H2,1H3,(H,19,20).
What are the key properties of 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid?
5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid is sourced from PubChem (CID 123183728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).