methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride

C16H25ClN2O4S — CID 70062887

IUPACmethyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cscc1NC(=O)C(O)[C@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-22-16(21)11-8-23-9-13(11)18-15(20)14(19)12(17)7-10-5-3-2-4-6-10;/h8-10,12,14,19H,2-7,17H2,1H3,(H,18,20);1H/t12-,14?;/m1./s1
InChIKeyORESWLWJNGSSQI-UYUUDJTFSA-N
MW376.91 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride

methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride (PubChem CID 70062887) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride
PubChem CID70062887
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cscc1NC(=O)C(O)[C@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-22-16(21)11-8-23-9-13(11)18-15(20)14(19)12(17)7-10-5-3-2-4-6-10;/h8-10,12,14,19H,2-7,17H2,1H3,(H,18,20);1H/t12-,14?;/m1./s1
InChIKeyORESWLWJNGSSQI-UYUUDJTFSA-N
XLogP2.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride (CID 70062887) is methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride is COC(=O)c1cscc1NC(=O)C(O)[C@H](N)CC1CCCCC1.Cl.
What is the InChIKey of methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride?
The InChIKey is ORESWLWJNGSSQI-UYUUDJTFSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-22-16(21)11-8-23-9-13(11)18-15(20)14(19)12(17)7-10-5-3-2-4-6-10;/h8-10,12,14,19H,2-7,17H2,1H3,(H,18,20);1H/t12-,14?;/m1./s1.
What are the key properties of methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride?
methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]thiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 70062887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).