(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol

C9H12N2O3 — CID 169433357

IUPAC(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C([2H])([2H])O
InChIInChI=1S/C9H12N2O3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,8,12H,5-6,10H2/t8-/m0/s1/i1D,2D,3D,4D,6D2
InChIKeyPCLGMKWXPXAGEO-YYHFQSEXSA-N
MW202.24 g/mol
LogP0.46
Rot. Bonds4

About (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol

(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol (PubChem CID 169433357) has the molecular formula C9H12N2O3 and a molecular weight of 202.24 g/mol. Its IUPAC name is (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol
PubChem CID169433357
Molecular FormulaC9H12N2O3
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C([2H])([2H])O
InChIInChI=1S/C9H12N2O3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,8,12H,5-6,10H2/t8-/m0/s1/i1D,2D,3D,4D,6D2
InChIKeyPCLGMKWXPXAGEO-YYHFQSEXSA-N
XLogP0.46
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
CID 169444744
dideuterio-(4-nitrophenyl)methanol
CID 10241023
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
[2-amino-3-(4-nitrophenyl)propyl] N-carbamoylcarbamate
CID 118351612
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
CID 67434643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol?
The IUPAC name of (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol (CID 169433357) is (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol is [2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C([2H])([2H])O.
What is the InChIKey of (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol?
The InChIKey is PCLGMKWXPXAGEO-YYHFQSEXSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,8,12H,5-6,10H2/t8-/m0/s1/i1D,2D,3D,4D,6D2.
What are the key properties of (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol?
(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol has a molecular weight of 202.24 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 169433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).