butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate

C28H36NO4P — CID 102158744

IUPACbutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate
SMILESCCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccco1
InChIInChI=1S/C28H36NO4P/c1-7-8-11-33-27(30)19-28(6,26-10-9-12-32-26)29-34(31,24-15-20(2)13-21(3)16-24)25-17-22(4)14-23(5)18-25/h9-10,12-18H,7-8,11,19H2,1-6H3,(H,29,31)
InChIKeyBVZRPEHWJKCTMS-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.98
Rot. Bonds10

About butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate

butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate (PubChem CID 102158744) has the molecular formula C28H36NO4P and a molecular weight of 481.57 g/mol. Its IUPAC name is butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate.

Molecular Properties

Compound Namebutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate
PubChem CID102158744
Molecular FormulaC28H36NO4P
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Namebutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate
SMILESCCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccco1
InChIInChI=1S/C28H36NO4P/c1-7-8-11-33-27(30)19-28(6,26-10-9-12-32-26)29-34(31,24-15-20(2)13-21(3)16-24)25-17-22(4)14-23(5)18-25/h9-10,12-18H,7-8,11,19H2,1-6H3,(H,29,31)
InChIKeyBVZRPEHWJKCTMS-UHFFFAOYSA-N
XLogP5.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate
CID 102158743
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
methyl 4-amino-3-ethyl-3-(furan-2-yl)-4-methylpentanoate
CID 66098609
2-(furan-2-yl)-4-methoxybutan-2-ol
CID 63949969
butyl 2-(2,6-dibromo-4-methylanilino)acetate
CID 60823263
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(4-methylphenoxy)acetamide
CID 121085820
butyl 3-[2-(3-methylbenzoyl)hydrazinyl]propanoate
CID 42631180
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3,5-dimethylbenzamide
CID 90604979

Frequently Asked Questions

What is the IUPAC name of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate?
The IUPAC name of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate (CID 102158744) is butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate.
What is the SMILES notation for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate?
The canonical SMILES for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate is CCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccco1.
What is the InChIKey of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate?
The InChIKey is BVZRPEHWJKCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO4P/c1-7-8-11-33-27(30)19-28(6,26-10-9-12-32-26)29-34(31,24-15-20(2)13-21(3)16-24)25-17-22(4)14-23(5)18-25/h9-10,12-18H,7-8,11,19H2,1-6H3,(H,29,31).
What are the key properties of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate?
butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate has a molecular weight of 481.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate is sourced from PubChem (CID 102158744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).