3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid

C12H16N4O5 — CID 82032786

IUPAC3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CNc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C12H16N4O5/c1-7(2)11(12(18)19)15-10(17)6-14-9-4-3-8(5-13-9)16(20)21/h3-5,7,11H,6H2,1-2H3,(H,13,14)(H,15,17)(H,18,19)
InChIKeyQFLNXDUHMPCFSH-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.63
Rot. Bonds7

About 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid

3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid (PubChem CID 82032786) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
PubChem CID82032786
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CNc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C12H16N4O5/c1-7(2)11(12(18)19)15-10(17)6-14-9-4-3-8(5-13-9)16(20)21/h3-5,7,11H,6H2,1-2H3,(H,13,14)(H,15,17)(H,18,19)
InChIKeyQFLNXDUHMPCFSH-UHFFFAOYSA-N
XLogP0.63
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 39186323
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-(4-bromo-2-methylphenyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 32680618
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127
5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]pyridin-2-amine
CID 103742874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid (CID 82032786) is 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid is CC(C)C(NC(=O)CNc1ccc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The InChIKey is QFLNXDUHMPCFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-7(2)11(12(18)19)15-10(17)6-14-9-4-3-8(5-13-9)16(20)21/h3-5,7,11H,6H2,1-2H3,(H,13,14)(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 82032786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).