[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid

C19H28NO6P — CID 70426731

IUPAC[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
SMILESCOC(=O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28NO6P/c1-25-18(21)14-27(23,24)17(12-15-8-4-2-5-9-15)20-19(22)26-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,20,22)(H,23,24)
InChIKeyXNZMFCHCXDDPMA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.65
Rot. Bonds8

About [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid

[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid (PubChem CID 70426731) has the molecular formula C19H28NO6P and a molecular weight of 397.41 g/mol. Its IUPAC name is [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid.

Molecular Properties

Compound Name[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
PubChem CID70426731
Molecular FormulaC19H28NO6P
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
SMILESCOC(=O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28NO6P/c1-25-18(21)14-27(23,24)17(12-15-8-4-2-5-9-15)20-19(22)26-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,20,22)(H,23,24)
InChIKeyXNZMFCHCXDDPMA-UHFFFAOYSA-N
XLogP3.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.65
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

2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
benzyl N-[(R)-cyclohexyl(dimethoxyphosphoryl)methyl]carbamate
CID 102392968
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
(5-cyclohexyl-2-methoxycarbonylpentyl)-[1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 67913321
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
methyl 2-[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)ethyl]amino]acetate
CID 66684480
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?
The IUPAC name of [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid (CID 70426731) is [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid.
What is the SMILES notation for [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?
The canonical SMILES for [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid is COC(=O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?
The InChIKey is XNZMFCHCXDDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO6P/c1-25-18(21)14-27(23,24)17(12-15-8-4-2-5-9-15)20-19(22)26-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,20,22)(H,23,24).
What are the key properties of [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?
[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid has a molecular weight of 397.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid is sourced from PubChem (CID 70426731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).