6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid

C16H35N2O5P — CID 178050013

IUPAC6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid
SMILESCCN(C)CC(C)(O)C(=O)NCCCCCCOP(=O)(O)C(C)C
InChIInChI=1S/C16H35N2O5P/c1-6-18(5)13-16(4,20)15(19)17-11-9-7-8-10-12-23-24(21,22)14(2)3/h14,20H,6-13H2,1-5H3,(H,17,19)(H,21,22)
InChIKeyDNJWWTWRVVEQSI-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.98
Rot. Bonds13

About 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid

6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid (PubChem CID 178050013) has the molecular formula C16H35N2O5P and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid
PubChem CID178050013
Molecular FormulaC16H35N2O5P
Molecular Weight366.44 g/mol
Exact Mass366.23
IUPAC Name6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid
SMILESCCN(C)CC(C)(O)C(=O)NCCCCCCOP(=O)(O)C(C)C
InChIInChI=1S/C16H35N2O5P/c1-6-18(5)13-16(4,20)15(19)17-11-9-7-8-10-12-23-24(21,22)14(2)3/h14,20H,6-13H2,1-5H3,(H,17,19)(H,21,22)
InChIKeyDNJWWTWRVVEQSI-UHFFFAOYSA-N
XLogP1.98
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[6-(tetradecanoylamino)hexoxy]phosphinic acid
CID 170389736
diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
2-(ethylamino)-N-(4-methoxybutyl)-2-methylpropanamide
CID 62834257
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
N-(3-methoxypropyl)-2,2-dimethylbutanamide
CID 4634900
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 90164494
6-[(6,6-dimethyl-5-oxoheptanoyl)amino]hexyl iodo hydrogen phosphate
CID 155322185
bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate
CID 140602645
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
2-[ethyl(4-methoxybutylcarbamoyl)amino]-2-methylpropanoic acid
CID 55123707
N-[8-[(2-butan-2-yloxyacetyl)amino]octyl]-2-[ethyl(methyl)amino]acetamide
CID 156819572

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid?
The IUPAC name of 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid (CID 178050013) is 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid.
What is the SMILES notation for 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid?
The canonical SMILES for 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid is CCN(C)CC(C)(O)C(=O)NCCCCCCOP(=O)(O)C(C)C.
What is the InChIKey of 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid?
The InChIKey is DNJWWTWRVVEQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N2O5P/c1-6-18(5)13-16(4,20)15(19)17-11-9-7-8-10-12-23-24(21,22)14(2)3/h14,20H,6-13H2,1-5H3,(H,17,19)(H,21,22).
What are the key properties of 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid?
6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid has a molecular weight of 366.44 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[ethyl(methyl)amino]-2-hydroxy-2-methylpropanoyl]amino]hexoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 178050013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).