2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid

C12H17N3O4 — CID 79173214

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)6-14(7-12(16)17)11-4-9(3)10(5-13-11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyDTGCBVUBKIUUGK-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.85
Rot. Bonds6

About 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid

2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 79173214) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
PubChem CID79173214
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)6-14(7-12(16)17)11-4-9(3)10(5-13-11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyDTGCBVUBKIUUGK-UHFFFAOYSA-N
XLogP1.85
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
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'}

Analyze 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
CID 79173307
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064308
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
2-[(5-cyano-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064843
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid (CID 79173214) is 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid is Cc1cc(N(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is DTGCBVUBKIUUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(2)6-14(7-12(16)17)11-4-9(3)10(5-13-11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid?
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 79173214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).