4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H29N3O7 — CID 141395615

IUPAC4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1=C(C(=O)O)OCCC1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O7/c1-10-11(8-9-26-12(10)13(22)23)19-14(20-15(24)27-17(2,3)4)21-16(25)28-18(5,6)7/h11H,8-9H2,1-7H3,(H,22,23)(H2,19,20,21,24,25)
InChIKeyPQDAXQMGBHSYGK-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.54
Rot. Bonds2

About 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 141395615) has the molecular formula C18H29N3O7 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID141395615
Molecular FormulaC18H29N3O7
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1=C(C(=O)O)OCCC1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O7/c1-10-11(8-9-26-12(10)13(22)23)19-14(20-15(24)27-17(2,3)4)21-16(25)28-18(5,6)7/h11H,8-9H2,1-7H3,(H,22,23)(H2,19,20,21,24,25)
InChIKeyPQDAXQMGBHSYGK-UHFFFAOYSA-N
XLogP2.54
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
CID 57271401
[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino] 2-hydroxycyclopentane-1-carboxylate
CID 144746809
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
CID 53330323
tert-butyl N-[N'-[(3S,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 176815916
tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 76703073
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
CID 53330326

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 141395615) is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1=C(C(=O)O)OCCC1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is PQDAXQMGBHSYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7/c1-10-11(8-9-26-12(10)13(22)23)19-14(20-15(24)27-17(2,3)4)21-16(25)28-18(5,6)7/h11H,8-9H2,1-7H3,(H,22,23)(H2,19,20,21,24,25).
What are the key properties of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 141395615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).