2-(tert-butylamino)ethylcarbamoylphosphonic acid

C7H17N2O4P — CID 154438298

IUPAC2-(tert-butylamino)ethylcarbamoylphosphonic acid
SMILESCC(C)(C)NCCNC(=O)P(=O)(O)O
InChIInChI=1S/C7H17N2O4P/c1-7(2,3)9-5-4-8-6(10)14(11,12)13/h9H,4-5H2,1-3H3,(H,8,10)(H2,11,12,13)
InChIKeyHQBRLGQEDHLHLU-UHFFFAOYSA-N
MW224.20 g/mol
LogP0.26
Rot. Bonds4

About 2-(tert-butylamino)ethylcarbamoylphosphonic acid

2-(tert-butylamino)ethylcarbamoylphosphonic acid (PubChem CID 154438298) has the molecular formula C7H17N2O4P and a molecular weight of 224.20 g/mol. Its IUPAC name is 2-(tert-butylamino)ethylcarbamoylphosphonic acid.

Molecular Properties

Compound Name2-(tert-butylamino)ethylcarbamoylphosphonic acid
PubChem CID154438298
Molecular FormulaC7H17N2O4P
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name2-(tert-butylamino)ethylcarbamoylphosphonic acid
SMILESCC(C)(C)NCCNC(=O)P(=O)(O)O
InChIInChI=1S/C7H17N2O4P/c1-7(2,3)9-5-4-8-6(10)14(11,12)13/h9H,4-5H2,1-3H3,(H,8,10)(H2,11,12,13)
InChIKeyHQBRLGQEDHLHLU-UHFFFAOYSA-N
XLogP0.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid
CID 71462495
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
N-[(tert-butylamino)methyl]-2-hydroxyacetamide
CID 14638328
copper;N,N'-ditert-butylethane-1,2-diamine;dibromide
CID 160892423
N-[4-(tert-butylamino)butyl]acetamide
CID 139573721
3-tert-butyl-N-[2-(tert-butylamino)ethyl]benzamide
CID 134167211
N-[2-(tert-butylamino)ethyl]-2-hydroxy-3-propan-2-yloxypropanamide
CID 155445562
2-(tert-butylamino)-N-propylacetamide
CID 28586578
methane;methyl-[2-(methylamino)ethylcarbamoyl]phosphinic acid
CID 162005282
1-[2-(tert-butylamino)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759102
2-[4-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166765892
3-(tert-butylamino)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 60850956

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethylcarbamoylphosphonic acid?
The IUPAC name of 2-(tert-butylamino)ethylcarbamoylphosphonic acid (CID 154438298) is 2-(tert-butylamino)ethylcarbamoylphosphonic acid.
What is the SMILES notation for 2-(tert-butylamino)ethylcarbamoylphosphonic acid?
The canonical SMILES for 2-(tert-butylamino)ethylcarbamoylphosphonic acid is CC(C)(C)NCCNC(=O)P(=O)(O)O.
What is the InChIKey of 2-(tert-butylamino)ethylcarbamoylphosphonic acid?
The InChIKey is HQBRLGQEDHLHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N2O4P/c1-7(2,3)9-5-4-8-6(10)14(11,12)13/h9H,4-5H2,1-3H3,(H,8,10)(H2,11,12,13).
What are the key properties of 2-(tert-butylamino)ethylcarbamoylphosphonic acid?
2-(tert-butylamino)ethylcarbamoylphosphonic acid has a molecular weight of 224.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethylcarbamoylphosphonic acid is sourced from PubChem (CID 154438298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).