5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid

C15H24N2O3S — CID 175245398

IUPAC5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid
SMILESCCCN(Cc1ccc(C(=O)O)s1)C(=O)C(C)(N)CCC
InChIInChI=1S/C15H24N2O3S/c1-4-8-15(3,16)14(20)17(9-5-2)10-11-6-7-12(21-11)13(18)19/h6-7H,4-5,8-10,16H2,1-3H3,(H,18,19)
InChIKeyLJEJBKUKYVTRQK-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.70
Rot. Bonds8

About 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid

5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 175245398) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid
PubChem CID175245398
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid
SMILESCCCN(Cc1ccc(C(=O)O)s1)C(=O)C(C)(N)CCC
InChIInChI=1S/C15H24N2O3S/c1-4-8-15(3,16)14(20)17(9-5-2)10-11-6-7-12(21-11)13(18)19/h6-7H,4-5,8-10,16H2,1-3H3,(H,18,19)
InChIKeyLJEJBKUKYVTRQK-UHFFFAOYSA-N
XLogP2.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid (CID 175245398) is 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid is CCCN(Cc1ccc(C(=O)O)s1)C(=O)C(C)(N)CCC.
What is the InChIKey of 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is LJEJBKUKYVTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-8-15(3,16)14(20)17(9-5-2)10-11-6-7-12(21-11)13(18)19/h6-7H,4-5,8-10,16H2,1-3H3,(H,18,19).
What are the key properties of 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid?
5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-2-methylpentanoyl)-propylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 175245398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).