2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid

C12H15N3O6 — CID 119198013

IUPAC2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-8(2)14(7-12(18)19)11(17)6-13-5-9(15(20)21)3-4-10(13)16/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyMBXASFHULXTLAF-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.08
Rot. Bonds6

About 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid

2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid (PubChem CID 119198013) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
PubChem CID119198013
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-8(2)14(7-12(18)19)11(17)6-13-5-9(15(20)21)3-4-10(13)16/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyMBXASFHULXTLAF-UHFFFAOYSA-N
XLogP0.08
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
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

3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 119232404
N-(1-aminopropan-2-yl)-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119584638
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926
N-ethyl-N-(2-methylprop-2-enyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84603998
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 82031281
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7489364
4-methyl-2-[[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
CID 119252743
3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 82031494
N-(cyclohexen-1-yl)-N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 18127614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid (CID 119198013) is 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is MBXASFHULXTLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-8(2)14(7-12(18)19)11(17)6-13-5-9(15(20)21)3-4-10(13)16/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid?
2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 297.27 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).