3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate

C15H19N3O7 — CID 22594305

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NC(=O)OC(=O)O)c1ccccn1
InChIInChI=1S/C15H19N3O7/c1-15(2,3)25-13(21)18(10-6-4-5-8-16-10)9-7-11(19)17-12(20)24-14(22)23/h4-6,8H,7,9H2,1-3H3,(H,22,23)(H,17,19,20)
InChIKeyBBHFQWGCIYUNMW-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.14
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate

3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate (PubChem CID 22594305) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate
PubChem CID22594305
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NC(=O)OC(=O)O)c1ccccn1
InChIInChI=1S/C15H19N3O7/c1-15(2,3)25-13(21)18(10-6-4-5-8-16-10)9-7-11(19)17-12(20)24-14(22)23/h4-6,8H,7,9H2,1-3H3,(H,22,23)(H,17,19,20)
InChIKeyBBHFQWGCIYUNMW-UHFFFAOYSA-N
XLogP2.14
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-pyridin-2-ylcarbamate
CID 83717032
tert-butyl N-(5-oxohexyl)-N-pyridin-2-ylcarbamate
CID 123588396
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]-N-(2-pyridin-2-ylethyl)carbamate
CID 58230695
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate
CID 57057466
methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate
CID 54123993
tert-butyl N-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propyl]-N-pyridin-2-ylcarbamate
CID 142656048
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
CID 59665383
3-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]-2H-indazole-5-carboxylic acid
CID 67660697
3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 63118555
tert-butyl N-[6-(2-azidoethyl)-2-pyridinyl]-N-(2-pyridin-2-ylethyl)carbamate
CID 58230701
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate (CID 22594305) is 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate is CC(C)(C)OC(=O)N(CCC(=O)NC(=O)OC(=O)O)c1ccccn1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate?
The InChIKey is BBHFQWGCIYUNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-15(2,3)25-13(21)18(10-6-4-5-8-16-10)9-7-11(19)17-12(20)24-14(22)23/h4-6,8H,7,9H2,1-3H3,(H,22,23)(H,17,19,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate?
3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate has a molecular weight of 353.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylcarbamoyl hydrogen carbonate is sourced from PubChem (CID 22594305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).