3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

C19H30NO5P — CID 67565926

IUPAC3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1
InChIKeyJCFULPDIJOVUHP-RDTXWAMCSA-N
MW383.43 g/mol
LogP3.25
Rot. Bonds9

About 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (PubChem CID 67565926) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
PubChem CID67565926
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1
InChIKeyJCFULPDIJOVUHP-RDTXWAMCSA-N
XLogP3.25
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362
cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethylamino]propyl]phosphinic acid
CID 67565286
cyclohexylmethyl-[(2R)-2-hydroxy-3-[1-[3-(1,2,4-oxadiazol-5-yl)phenyl]ethylamino]propyl]phosphinic acid
CID 67566559
lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
CID 67787855
3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653955
cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 67741808
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250
cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 19430126
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (CID 67565926) is 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is C[C@@H](NC[C@@H](O)CP(=O)(O)CC1CCCCC1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The InChIKey is JCFULPDIJOVUHP-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1.
What are the key properties of 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 67565926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).