[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid

C15H34N2O7P2 — CID 129124769

IUPAC[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCC(C)(C)CC(C(=O)NCCN(CP(=O)(O)O)CP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C15H34N2O7P2/c1-14(2,3)9-12(15(4,5)6)13(18)16-7-8-17(10-25(19,20)21)11-26(22,23)24/h12H,7-11H2,1-6H3,(H,16,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVSCNVISRZYIVME-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.77
Rot. Bonds9

About [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid

[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 129124769) has the molecular formula C15H34N2O7P2 and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID129124769
Molecular FormulaC15H34N2O7P2
Molecular Weight416.39 g/mol
Exact Mass416.18
IUPAC Name[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCC(C)(C)CC(C(=O)NCCN(CP(=O)(O)O)CP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C15H34N2O7P2/c1-14(2,3)9-12(15(4,5)6)13(18)16-7-8-17(10-25(19,20)21)11-26(22,23)24/h12H,7-11H2,1-6H3,(H,16,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVSCNVISRZYIVME-UHFFFAOYSA-N
XLogP1.77
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4,4-dimethyl-N-propylpentanamide
CID 121265105
2-tert-butyl-N-ethyl-4,4-dimethylpentanamide
CID 88561290
N-(2-amino-2-oxoethyl)-2-tert-butyl-4,4-dimethylpentanamide
CID 88988167
N-(2-tert-butyl-4,4-dimethylpentanoyl)-fluorophosphonamidic acid
CID 142069117
2-tert-butyl-4,4-dimethyl-N-[3-(methylamino)propyl]pentanamide
CID 170128200
2-tert-butyl-N-dodecyl-4,4-dimethylpentanamide
CID 89331176
2-tert-butyl-N-carbamoyl-4,4-dimethylpentanamide
CID 144616082
[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
CID 13159891
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
2-tert-butyl-N-[4-(dimethylamino)-2,4-dimethylpentan-2-yl]-4,4-dimethylpentanamide
CID 143433202
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831

Frequently Asked Questions

What is the IUPAC name of [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid (CID 129124769) is [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid is CC(C)(C)CC(C(=O)NCCN(CP(=O)(O)O)CP(=O)(O)O)C(C)(C)C.
What is the InChIKey of [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is VSCNVISRZYIVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2O7P2/c1-14(2,3)9-12(15(4,5)6)13(18)16-7-8-17(10-25(19,20)21)11-26(22,23)24/h12H,7-11H2,1-6H3,(H,16,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 416.39 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 129124769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).