2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate

C15H21N3O6 — CID 174951930

IUPAC2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=C=O)C(C(=O)O)N(N)N.O
InChIInChI=1S/C15H19N3O5.H2O/c1-15(2,3)23-14(22)10-7-5-4-6-9(10)11(8-19)12(13(20)21)18(16)17;/h4-7,12H,16-17H2,1-3H3,(H,20,21);1H2
InChIKeyFVVGDVRFQUEAOA-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.47
Rot. Bonds5

About 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate

2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate (PubChem CID 174951930) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate.

Molecular Properties

Compound Name2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate
PubChem CID174951930
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=C=O)C(C(=O)O)N(N)N.O
InChIInChI=1S/C15H19N3O5.H2O/c1-15(2,3)23-14(22)10-7-5-4-6-9(10)11(8-19)12(13(20)21)18(16)17;/h4-7,12H,16-17H2,1-3H3,(H,20,21);1H2
InChIKeyFVVGDVRFQUEAOA-UHFFFAOYSA-N
XLogP-0.47
TPSA167.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[cyano(hydroxy)methyl]benzoate
CID 123135721
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
CID 162139404
CID 162139404
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
aminooxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]borinic acid
CID 67264387
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 46543957

Frequently Asked Questions

What is the IUPAC name of 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate?
The IUPAC name of 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate (CID 174951930) is 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate.
What is the SMILES notation for 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate?
The canonical SMILES for 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate is CC(C)(C)OC(=O)c1ccccc1C(=C=O)C(C(=O)O)N(N)N.O.
What is the InChIKey of 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate?
The InChIKey is FVVGDVRFQUEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5.H2O/c1-15(2,3)23-14(22)10-7-5-4-6-9(10)11(8-19)12(13(20)21)18(16)17;/h4-7,12H,16-17H2,1-3H3,(H,20,21);1H2.
What are the key properties of 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate?
2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate has a molecular weight of 339.35 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminoamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-4-oxobut-3-enoic acid;hydrate is sourced from PubChem (CID 174951930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).