ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate

C25H42NO6P — CID 10896179

IUPACditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(CP(=O)(CNc1ccccc1)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H42NO6P/c1-23(2,3)30-21(27)16-15-19(22(28)31-24(4,5)6)17-33(29,32-25(7,8)9)18-26-20-13-11-10-12-14-20/h10-14,19,26H,15-18H2,1-9H3
InChIKeyKIOCEPJGSUBGSX-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.23
Rot. Bonds10

About ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate

ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate (PubChem CID 10896179) has the molecular formula C25H42NO6P and a molecular weight of 483.59 g/mol. Its IUPAC name is ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate
PubChem CID10896179
Molecular FormulaC25H42NO6P
Molecular Weight483.59 g/mol
Exact Mass483.27
IUPAC Nameditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(CP(=O)(CNc1ccccc1)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H42NO6P/c1-23(2,3)30-21(27)16-15-19(22(28)31-24(4,5)6)17-33(29,32-25(7,8)9)18-26-20-13-11-10-12-14-20/h10-14,19,26H,15-18H2,1-9H3
InChIKeyKIOCEPJGSUBGSX-UHFFFAOYSA-N
XLogP6.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
CID 18418070
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate
CID 67831648

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate?
The IUPAC name of ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate (CID 10896179) is ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate?
The canonical SMILES for ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate is CC(C)(C)OC(=O)CCC(CP(=O)(CNc1ccccc1)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate?
The InChIKey is KIOCEPJGSUBGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42NO6P/c1-23(2,3)30-21(27)16-15-19(22(28)31-24(4,5)6)17-33(29,32-25(7,8)9)18-26-20-13-11-10-12-14-20/h10-14,19,26H,15-18H2,1-9H3.
What are the key properties of ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate?
ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate has a molecular weight of 483.59 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate is sourced from PubChem (CID 10896179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).