5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid

C17H21NO6 — CID 170491283

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(23)18-7-5-4-6-11-8-12(14(19)20)10-13(9-11)15(21)22/h4,6,8-10H,5,7H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyBYWNPJNUJOITME-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.01
Rot. Bonds6

About 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid (PubChem CID 170491283) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
PubChem CID170491283
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(23)18-7-5-4-6-11-8-12(14(19)20)10-13(9-11)15(21)22/h4,6,8-10H,5,7H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyBYWNPJNUJOITME-UHFFFAOYSA-N
XLogP3.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid (CID 170491283) is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)NCCC=Cc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BYWNPJNUJOITME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2,3)24-16(23)18-7-5-4-6-11-8-12(14(19)20)10-13(9-11)15(21)22/h4,6,8-10H,5,7H2,1-3H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170491283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).