4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

C19H24NO5P — CID 18653949

IUPAC4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24NO5P/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15/h2-10,14,18,20-21H,11-13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1
InChIKeyCHARPESOQWZLSS-IBYPIGCZSA-N
MW377.38 g/mol
LogP2.87
Rot. Bonds9

About 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (PubChem CID 18653949) has the molecular formula C19H24NO5P and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
PubChem CID18653949
Molecular FormulaC19H24NO5P
Molecular Weight377.38 g/mol
Exact Mass377.14
IUPAC Name4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24NO5P/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15/h2-10,14,18,20-21H,11-13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1
InChIKeyCHARPESOQWZLSS-IBYPIGCZSA-N
XLogP2.87
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.87
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

benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18981790
lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
CID 67787855
[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
CID 67566538
3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 67565926
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
CID 19430085
lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
4,4-dimethyl-1-(1-phenylethylamino)pentan-2-ol
CID 103717042
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
1-[benzyl(ethoxy)phosphoryl]-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 67741843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (CID 18653949) is 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is CC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The InChIKey is CHARPESOQWZLSS-IBYPIGCZSA-N. The full InChI is InChI=1S/C19H24NO5P/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15/h2-10,14,18,20-21H,11-13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1.
What are the key properties of 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid has a molecular weight of 377.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 18653949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).