(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol

C26H29N3O8 — CID 51966359

IUPAC(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O8/c1-18-4-2-3-5-26(18)37-17-23(30)14-27(15-24(31)19-6-10-21(11-7-19)28(33)34)16-25(32)20-8-12-22(13-9-20)29(35)36/h2-13,23-25,30-32H,14-17H2,1H3/t23-,24-,25+/m0/s1
InChIKeyOTNRKAVNOJELSV-CCDWMCETSA-N
MW511.53 g/mol
LogP3.32
Rot. Bonds13

About (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 51966359) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID51966359
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O8/c1-18-4-2-3-5-26(18)37-17-23(30)14-27(15-24(31)19-6-10-21(11-7-19)28(33)34)16-25(32)20-8-12-22(13-9-20)29(35)36/h2-13,23-25,30-32H,14-17H2,1H3/t23-,24-,25+/m0/s1
InChIKeyOTNRKAVNOJELSV-CCDWMCETSA-N
XLogP3.32
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol 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

1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
CID 177494684
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 111490400
1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2915319
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 40819511
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 51966359) is (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is OTNRKAVNOJELSV-CCDWMCETSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-18-4-2-3-5-26(18)37-17-23(30)14-27(15-24(31)19-6-10-21(11-7-19)28(33)34)16-25(32)20-8-12-22(13-9-20)29(35)36/h2-13,23-25,30-32H,14-17H2,1H3/t23-,24-,25+/m0/s1.
What are the key properties of (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 511.53 g/mol, XLogP of 3.32, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 51966359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).