4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid

C17H22N2O5 — CID 163403948

IUPAC4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
SMILESCN(C/C=C/C(=O)Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19(4)11-5-6-14(20)18-13-9-7-12(8-10-13)15(21)22/h5-10H,11H2,1-4H3,(H,18,20)(H,21,22)/b6-5+
InChIKeyCQOGGCTXCMYVCO-AATRIKPKSA-N
MW334.37 g/mol
LogP2.75
Rot. Bonds5

About 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid

4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid (PubChem CID 163403948) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
PubChem CID163403948
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
SMILESCN(C/C=C/C(=O)Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19(4)11-5-6-14(20)18-13-9-7-12(8-10-13)15(21)22/h5-10H,11H2,1-4H3,(H,18,20)(H,21,22)/b6-5+
InChIKeyCQOGGCTXCMYVCO-AATRIKPKSA-N
XLogP2.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 99872148
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
CID 108917066
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 175323224

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid (CID 163403948) is 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid is CN(C/C=C/C(=O)Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid?
The InChIKey is CQOGGCTXCMYVCO-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19(4)11-5-6-14(20)18-13-9-7-12(8-10-13)15(21)22/h5-10H,11H2,1-4H3,(H,18,20)(H,21,22)/b6-5+.
What are the key properties of 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid?
4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 163403948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).