4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H24N4O6 — CID 66491276

IUPAC4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1N)C(=O)O
InChIInChI=1S/C16H24N4O6/c1-10(2)26-7-3-6-18-14(16(22)23)9-15(21)19-13-8-11(20(24)25)4-5-12(13)17/h4-5,8,10,14,18H,3,6-7,9,17H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyIBOMLTRKQJOOPU-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.36
Rot. Bonds11

About 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 66491276) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID66491276
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Name4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1N)C(=O)O
InChIInChI=1S/C16H24N4O6/c1-10(2)26-7-3-6-18-14(16(22)23)9-15(21)19-13-8-11(20(24)25)4-5-12(13)17/h4-5,8,10,14,18H,3,6-7,9,17H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyIBOMLTRKQJOOPU-UHFFFAOYSA-N
XLogP1.36
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18581064
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 66491276) is 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1N)C(=O)O.
What is the InChIKey of 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is IBOMLTRKQJOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6/c1-10(2)26-7-3-6-18-14(16(22)23)9-15(21)19-13-8-11(20(24)25)4-5-12(13)17/h4-5,8,10,14,18H,3,6-7,9,17H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 66491276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).