(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid

C16H22N2O6S — CID 95388945

IUPAC(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1sccc1NC(=O)C[C@H](CN1CCC(O)CC1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-24-16(23)14-12(4-7-25-14)17-13(20)8-10(15(21)22)9-18-5-2-11(19)3-6-18/h4,7,10-11,19H,2-3,5-6,8-9H2,1H3,(H,17,20)(H,21,22)/t10-/m1/s1
InChIKeyBMHJXYPVQWPKAB-SNVBAGLBSA-N
MW370.43 g/mol
LogP1.02
Rot. Bonds7

About (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid

(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid (PubChem CID 95388945) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid
PubChem CID95388945
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1sccc1NC(=O)C[C@H](CN1CCC(O)CC1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-24-16(23)14-12(4-7-25-14)17-13(20)8-10(15(21)22)9-18-5-2-11(19)3-6-18/h4,7,10-11,19H,2-3,5-6,8-9H2,1H3,(H,17,20)(H,21,22)/t10-/m1/s1
InChIKeyBMHJXYPVQWPKAB-SNVBAGLBSA-N
XLogP1.02
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682
(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578
methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36845967
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid (CID 95388945) is (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid is COC(=O)c1sccc1NC(=O)C[C@H](CN1CCC(O)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is BMHJXYPVQWPKAB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-24-16(23)14-12(4-7-25-14)17-13(20)8-10(15(21)22)9-18-5-2-11(19)3-6-18/h4,7,10-11,19H,2-3,5-6,8-9H2,1H3,(H,17,20)(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid?
(2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 370.43 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 95388945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).