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

C17H28NO7P — CID 18653955

IUPAC3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESCCOC(OCC)P(=O)(O)C[C@@H](O)CN[C@H](C)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H28NO7P/c1-4-24-17(25-5-2)26(22,23)11-15(19)10-18-12(3)13-7-6-8-14(9-13)16(20)21/h6-9,12,15,17-19H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1
InChIKeyFJZBZSNXVRDXCV-DOMZBBRYSA-N
MW389.39 g/mol
LogP2.02
Rot. Bonds12

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

3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (PubChem CID 18653955) has the molecular formula C17H28NO7P and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
PubChem CID18653955
Molecular FormulaC17H28NO7P
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
SMILESCCOC(OCC)P(=O)(O)C[C@@H](O)CN[C@H](C)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H28NO7P/c1-4-24-17(25-5-2)26(22,23)11-15(19)10-18-12(3)13-7-6-8-14(9-13)16(20)21/h6-9,12,15,17-19H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1
InChIKeyFJZBZSNXVRDXCV-DOMZBBRYSA-N
XLogP2.02
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 67565926
lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
N-[3-[1-[(3-ethoxy-2-hydroxypropyl)amino]ethyl]phenyl]acetamide
CID 63931523
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid
CID 59903430
N-[3-[1-(2-hydroxybutylamino)ethyl]phenyl]acetamide
CID 54880370
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1-ethoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954638
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid (CID 18653955) is 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is CCOC(OCC)P(=O)(O)C[C@@H](O)CN[C@H](C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
The InChIKey is FJZBZSNXVRDXCV-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H28NO7P/c1-4-24-17(25-5-2)26(22,23)11-15(19)10-18-12(3)13-7-6-8-14(9-13)16(20)21/h6-9,12,15,17-19H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1.
What are the key properties of 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid?
3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid has a molecular weight of 389.39 g/mol, XLogP of 2.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[(2S)-3-[diethoxymethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 18653955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).