2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid

C18H26NO6P — CID 70426751

IUPAC2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26NO6P/c20-17(21)13-26(23,24)16(11-14-7-3-1-4-8-14)19-18(22)25-12-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyVZONFCHFAXOENG-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.56
Rot. Bonds8

About 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid

2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid (PubChem CID 70426751) has the molecular formula C18H26NO6P and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
PubChem CID70426751
Molecular FormulaC18H26NO6P
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26NO6P/c20-17(21)13-26(23,24)16(11-14-7-3-1-4-8-14)19-18(22)25-12-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyVZONFCHFAXOENG-UHFFFAOYSA-N
XLogP3.56
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 70426731
2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
CID 70045240
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
(5-cyclohexyl-2-methoxycarbonylpentyl)-[1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 67913321
benzyl N-[(R)-cyclohexyl(dimethoxyphosphoryl)methyl]carbamate
CID 102392968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid (CID 70426751) is 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid is O=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid?
The InChIKey is VZONFCHFAXOENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO6P/c20-17(21)13-26(23,24)16(11-14-7-3-1-4-8-14)19-18(22)25-12-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid?
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid has a molecular weight of 383.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 70426751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).