benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate

C29H34NO7P — CID 87063348

IUPACbenzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
SMILESCCCCOP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H34NO7P/c1-2-3-20-36-38(33,37-27-17-11-6-12-18-27)21-19-28(29(32)34-22-25-13-7-4-8-14-25)30(24-31)35-23-26-15-9-5-10-16-26/h4-18,24,28H,2-3,19-23H2,1H3
InChIKeyALQZKFKVVZQJFI-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.17
Rot. Bonds17

About benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate

benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate (PubChem CID 87063348) has the molecular formula C29H34NO7P and a molecular weight of 539.57 g/mol. Its IUPAC name is benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
PubChem CID87063348
Molecular FormulaC29H34NO7P
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Namebenzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
SMILESCCCCOP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H34NO7P/c1-2-3-20-36-38(33,37-27-17-11-6-12-18-27)21-19-28(29(32)34-22-25-13-7-4-8-14-25)30(24-31)35-23-26-15-9-5-10-16-26/h4-18,24,28H,2-3,19-23H2,1H3
InChIKeyALQZKFKVVZQJFI-UHFFFAOYSA-N
XLogP6.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
CID 87063289
2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
CID 91183304
2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
CID 90804572
(4S)-4-[formyl(phenylmethoxy)amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 97050480
benzyl [benzyl(butoxy)phosphoryl] carbonate
CID 174406091
benzyl 2-butylhexanoate
CID 175287311
[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
CID 122699028
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
benzyl 2-decyldodecanoate
CID 129279401
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The IUPAC name of benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate (CID 87063348) is benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate.
What is the SMILES notation for benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The canonical SMILES for benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate is CCCCOP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The InChIKey is ALQZKFKVVZQJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO7P/c1-2-3-20-36-38(33,37-27-17-11-6-12-18-27)21-19-28(29(32)34-22-25-13-7-4-8-14-25)30(24-31)35-23-26-15-9-5-10-16-26/h4-18,24,28H,2-3,19-23H2,1H3.
What are the key properties of benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate has a molecular weight of 539.57 g/mol, XLogP of 6.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate is sourced from PubChem (CID 87063348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).