sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride

C14H29NNaO6P — CID 173084025

IUPACsodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
SMILESCCCCP(=O)(O)CCCNC(=O)OC(C)OC(=O)CCC.[H-].[Na+]
InChIInChI=1S/C14H28NO6P.Na.H/c1-4-6-10-22(18,19)11-7-9-15-14(17)21-12(3)20-13(16)8-5-2;;/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19);;/q;+1;-1
InChIKeyYGPDVIBNZDYMQZ-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.02
Rot. Bonds11

About sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride

sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride (PubChem CID 173084025) has the molecular formula C14H29NNaO6P and a molecular weight of 361.35 g/mol. Its IUPAC name is sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride.

Molecular Properties

Compound Namesodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
PubChem CID173084025
Molecular FormulaC14H29NNaO6P
Molecular Weight361.35 g/mol
Exact Mass361.16
IUPAC Namesodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
SMILESCCCCP(=O)(O)CCCNC(=O)OC(C)OC(=O)CCC.[H-].[Na+]
InChIInChI=1S/C14H28NO6P.Na.H/c1-4-6-10-22(18,19)11-7-9-15-14(17)21-12(3)20-13(16)8-5-2;;/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19);;/q;+1;-1
InChIKeyYGPDVIBNZDYMQZ-UHFFFAOYSA-N
XLogP-0.02
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
CID 87459395
[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid
CID 67199504
1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 25155020
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
butyl-[5-(hexanoylamino)pentyl]phosphinic acid
CID 170966212
1-nitrooxyethyl N-butylcarbamate
CID 142974870
1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018
phosphono N-butylcarbamate
CID 154142807
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
1-(propylcarbamoyloxy)ethyl prop-2-enoate
CID 155100969
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
1-[5-(propylamino)pentylcarbamoyloxy]ethyl 2-phenylacetate
CID 158999553

Frequently Asked Questions

What is the IUPAC name of sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride?
The IUPAC name of sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride (CID 173084025) is sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride.
What is the SMILES notation for sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride?
The canonical SMILES for sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride is CCCCP(=O)(O)CCCNC(=O)OC(C)OC(=O)CCC.[H-].[Na+].
What is the InChIKey of sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride?
The InChIKey is YGPDVIBNZDYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO6P.Na.H/c1-4-6-10-22(18,19)11-7-9-15-14(17)21-12(3)20-13(16)8-5-2;;/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19);;/q;+1;-1.
What are the key properties of sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride?
sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride has a molecular weight of 361.35 g/mol, XLogP of -0.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride is sourced from PubChem (CID 173084025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).