2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

C14H19N3O6 — CID 122062655

IUPAC2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccnc(NC(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O6/c1-4-23-14(20)9-5-6-15-12(11(9)17(21)22)16-10(13(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyZSFBPLCSFHPXBL-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.08
Rot. Bonds8

About 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 122062655) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID122062655
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccnc(NC(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O6/c1-4-23-14(20)9-5-6-15-12(11(9)17(21)22)16-10(13(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyZSFBPLCSFHPXBL-UHFFFAOYSA-N
XLogP2.08
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71352519
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 59822652
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (CID 122062655) is 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is CCOC(=O)c1ccnc(NC(CC(C)C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is ZSFBPLCSFHPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-4-23-14(20)9-5-6-15-12(11(9)17(21)22)16-10(13(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122062655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).