2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid

C15H22N2O4S — CID 141016960

IUPAC2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid
SMILESN[C@H](CC1CCCCC1)C(O)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C15H22N2O4S/c16-11(8-9-4-2-1-3-5-9)12(18)13(19)17-14-10(15(20)21)6-7-22-14/h6-7,9,11-12,18H,1-5,8,16H2,(H,17,19)(H,20,21)/t11-,12?/m1/s1
InChIKeyINFJJGKZUQHCGS-JHJMLUEUSA-N
MW326.42 g/mol
LogP2.04
Rot. Bonds6

About 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid

2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid (PubChem CID 141016960) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid
PubChem CID141016960
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid
SMILESN[C@H](CC1CCCCC1)C(O)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C15H22N2O4S/c16-11(8-9-4-2-1-3-5-9)12(18)13(19)17-14-10(15(20)21)6-7-22-14/h6-7,9,11-12,18H,1-5,8,16H2,(H,17,19)(H,20,21)/t11-,12?/m1/s1
InChIKeyINFJJGKZUQHCGS-JHJMLUEUSA-N
XLogP2.04
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid (CID 141016960) is 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid is N[C@H](CC1CCCCC1)C(O)C(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is INFJJGKZUQHCGS-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H22N2O4S/c16-11(8-9-4-2-1-3-5-9)12(18)13(19)17-14-10(15(20)21)6-7-22-14/h6-7,9,11-12,18H,1-5,8,16H2,(H,17,19)(H,20,21)/t11-,12?/m1/s1.
What are the key properties of 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid?
2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 141016960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).