3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid

C19H28N2O5S — CID 142509398

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)s1
InChIInChI=1S/C19H28N2O5S/c1-12-5-6-15(27-12)16(22)20-14(17(23)24)11-13-7-9-21(10-8-13)18(25)26-19(2,3)4/h5-6,13-14H,7-11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyGVCDADPGACFLRT-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.28
Rot. Bonds5

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 142509398) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID142509398
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)s1
InChIInChI=1S/C19H28N2O5S/c1-12-5-6-15(27-12)16(22)20-14(17(23)24)11-13-7-9-21(10-8-13)18(25)26-19(2,3)4/h5-6,13-14H,7-11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyGVCDADPGACFLRT-UHFFFAOYSA-N
XLogP3.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
CID 137373033
4-[2-cyclopropyl-2-[(5-methylthiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137373078
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[(2S)-2-[(5-fluorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylate
CID 142509410
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid (CID 142509398) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid is Cc1ccc(C(=O)NC(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)s1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is GVCDADPGACFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-12-5-6-15(27-12)16(22)20-14(17(23)24)11-13-7-9-21(10-8-13)18(25)26-19(2,3)4/h5-6,13-14H,7-11H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 142509398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).