benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate

C21H27N2O5P — CID 57404222

IUPACbenzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
SMILESCOP(=O)(C(=O)Nc1ccccc1)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N2O5P/c1-16(2)14-19(23-20(24)28-15-17-10-6-4-7-11-17)29(26,27-3)21(25)22-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXAXSUNCAIYFETB-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.44
Rot. Bonds9

About benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate

benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate (PubChem CID 57404222) has the molecular formula C21H27N2O5P and a molecular weight of 418.43 g/mol. Its IUPAC name is benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
PubChem CID57404222
Molecular FormulaC21H27N2O5P
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Namebenzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
SMILESCOP(=O)(C(=O)Nc1ccccc1)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N2O5P/c1-16(2)14-19(23-20(24)28-15-17-10-6-4-7-11-17)29(26,27-3)21(25)22-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXAXSUNCAIYFETB-UHFFFAOYSA-N
XLogP5.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102236151
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate (CID 57404222) is benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate is COP(=O)(C(=O)Nc1ccccc1)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate?
The InChIKey is XAXSUNCAIYFETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O5P/c1-16(2)14-19(23-20(24)28-15-17-10-6-4-7-11-17)29(26,27-3)21(25)22-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate?
benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate has a molecular weight of 418.43 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate is sourced from PubChem (CID 57404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).