(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid

C14H20N2O5 — CID 122062837

IUPAC(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
SMILESCCCC[C@H](Nc1ccc([N+](=O)[O-])c(OCC)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-5-6-11(14(17)18)15-10-7-8-12(16(19)20)13(9-10)21-4-2/h7-9,11,15H,3-6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyFWTGJFGPHOJJBE-NSHDSACASA-N
MW296.32 g/mol
LogP3.05
Rot. Bonds9

About (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid

(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid (PubChem CID 122062837) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
PubChem CID122062837
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
SMILESCCCC[C@H](Nc1ccc([N+](=O)[O-])c(OCC)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-5-6-11(14(17)18)15-10-7-8-12(16(19)20)13(9-10)21-4-2/h7-9,11,15H,3-6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyFWTGJFGPHOJJBE-NSHDSACASA-N
XLogP3.05
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid?
The IUPAC name of (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid (CID 122062837) is (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid is CCCC[C@H](Nc1ccc([N+](=O)[O-])c(OCC)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid?
The InChIKey is FWTGJFGPHOJJBE-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-5-6-11(14(17)18)15-10-7-8-12(16(19)20)13(9-10)21-4-2/h7-9,11,15H,3-6H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid?
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid is sourced from PubChem (CID 122062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).