butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid

C15H28NO7P — CID 87459395

IUPACbutyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
SMILESCCCCP(=O)(O)CC(=O)CNC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H28NO7P/c1-6-7-8-24(20,21)10-12(17)9-16-14(19)23-11(2)22-13(18)15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyUBXHSBSMDLSBDR-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.29
Rot. Bonds9

About butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid

butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid (PubChem CID 87459395) has the molecular formula C15H28NO7P and a molecular weight of 365.36 g/mol. Its IUPAC name is butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid.

Molecular Properties

Compound Namebutyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
PubChem CID87459395
Molecular FormulaC15H28NO7P
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Namebutyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
SMILESCCCCP(=O)(O)CC(=O)CNC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H28NO7P/c1-6-7-8-24(20,21)10-12(17)9-16-14(19)23-11(2)22-13(18)15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyUBXHSBSMDLSBDR-UHFFFAOYSA-N
XLogP2.29
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
CID 173084025
(3-amino-2-oxopropyl)-butylphosphinic acid;hydrobromide
CID 86746588
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 122624779
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
CID 87306600
1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 25155020
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018
heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 59130135
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002

Frequently Asked Questions

What is the IUPAC name of butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid?
The IUPAC name of butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid (CID 87459395) is butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid.
What is the SMILES notation for butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid?
The canonical SMILES for butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid is CCCCP(=O)(O)CC(=O)CNC(=O)OC(C)OC(=O)C(C)(C)C.
What is the InChIKey of butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid?
The InChIKey is UBXHSBSMDLSBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO7P/c1-6-7-8-24(20,21)10-12(17)9-16-14(19)23-11(2)22-13(18)15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)(H,20,21).
What are the key properties of butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid?
butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid has a molecular weight of 365.36 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid is sourced from PubChem (CID 87459395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).