4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid

C11H14N4O5 — CID 39186323

IUPAC4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O5/c16-10(12-5-1-2-11(17)18)7-14-9-4-3-8(6-13-9)15(19)20/h3-4,6H,1-2,5,7H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyUUUOAKCCXPJWOE-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.38
Rot. Bonds8

About 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid

4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid (PubChem CID 39186323) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
PubChem CID39186323
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O5/c16-10(12-5-1-2-11(17)18)7-14-9-4-3-8(6-13-9)15(19)20/h3-4,6H,1-2,5,7H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyUUUOAKCCXPJWOE-UHFFFAOYSA-N
XLogP0.38
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
CID 39186293
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 82032786
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 69038973
N-(4-bromo-2-methylphenyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 32680618
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid (CID 39186323) is 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
The InChIKey is UUUOAKCCXPJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-10(12-5-1-2-11(17)18)7-14-9-4-3-8(6-13-9)15(19)20/h3-4,6H,1-2,5,7H2,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid?
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 39186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).