(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H23N3O6 — CID 40517829

IUPAC(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H23N3O6/c1-11(2)25-8-4-7-17-14(16(21)22)10-15(20)18-12-5-3-6-13(9-12)19(23)24/h3,5-6,9,11,14,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyGFNSTJHHRMHUJW-CQSZACIVSA-N
MW353.38 g/mol
LogP1.78
Rot. Bonds11

About (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 40517829) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID40517829
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H23N3O6/c1-11(2)25-8-4-7-17-14(16(21)22)10-15(20)18-12-5-3-6-13(9-12)19(23)24/h3,5-6,9,11,14,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyGFNSTJHHRMHUJW-CQSZACIVSA-N
XLogP1.78
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 4860884
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 40517829) is (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is GFNSTJHHRMHUJW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-11(2)25-8-4-7-17-14(16(21)22)10-15(20)18-12-5-3-6-13(9-12)19(23)24/h3,5-6,9,11,14,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 40517829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).