methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C27H36NO8P — CID 11756879

IUPACmethyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)P(=O)(OC(C)(C)C)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36NO8P/c1-26(2,3)35-37(32,36-27(4,5)6)24(30)21-15-13-19(14-16-21)17-22(23(29)33-7)28-25(31)34-18-20-11-9-8-10-12-20/h8-16,22H,17-18H2,1-7H3,(H,28,31)
InChIKeyBXWDPYINSARQBV-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.66
Rot. Bonds10

About methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11756879) has the molecular formula C27H36NO8P and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11756879
Molecular FormulaC27H36NO8P
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Namemethyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)P(=O)(OC(C)(C)C)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36NO8P/c1-26(2,3)35-37(32,36-27(4,5)6)24(30)21-15-13-19(14-16-21)17-22(23(29)33-7)28-25(31)34-18-20-11-9-8-10-12-20/h8-16,22H,17-18H2,1-7H3,(H,28,31)
InChIKeyBXWDPYINSARQBV-UHFFFAOYSA-N
XLogP5.66
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11756879) is methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(C(=O)P(=O)(OC(C)(C)C)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BXWDPYINSARQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO8P/c1-26(2,3)35-37(32,36-27(4,5)6)24(30)21-15-13-19(14-16-21)17-22(23(29)33-7)28-25(31)34-18-20-11-9-8-10-12-20/h8-16,22H,17-18H2,1-7H3,(H,28,31).
What are the key properties of methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 533.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11756879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).