(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid

C9H11N3O4 — CID 11424646

IUPAC(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1nc(N[C@@H](C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-5-7(12(15)16)3-4-8(10-5)11-6(2)9(13)14/h3-4,6H,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyWSPBMCGFKSCOHK-LURJTMIESA-N
MW225.20 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid

(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 11424646) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID11424646
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1nc(N[C@@H](C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-5-7(12(15)16)3-4-8(10-5)11-6(2)9(13)14/h3-4,6H,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyWSPBMCGFKSCOHK-LURJTMIESA-N
XLogP1.18
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[3,5-Dinitropyridin-2-yl]valine
CID 536729
(3-Nitro-pyridin-2-ylamino)-acetic acid
CID 3722651
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]propanoic acid
CID 3700374
4-({6-[(4-Hydroxy-4-oxobutyl)amino]-3-nitro-2-pyridinyl}amino)butanoic acid
CID 3816448
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]acetic acid
CID 3641133
2-({3,5-Bisnitro-6-methyl-2-pyridinyl}amino)-2-methyl-1-propanol
CID 3308544
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 3798679
2-[(6-Chloro-3-nitropyridin-2-yl)amino]-4-methylpentanoic acid
CID 4615864
4-[(3-Nitro-2-pyridinyl)amino]butanoic acid
CID 2764382
Ethyl 2-[(5-nitropyridin-2-yl)amino]acetate
CID 53211378
Ethyl 2-[(3-nitropyridin-2-YL)amino]acetate
CID 14062544
2-Methyl-2-(6-methyl-5-nitro-pyridin-2-ylamino)-propan-1-ol
CID 4558737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid (CID 11424646) is (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid is Cc1nc(N[C@@H](C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is WSPBMCGFKSCOHK-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O4/c1-5-7(12(15)16)3-4-8(10-5)11-6(2)9(13)14/h3-4,6H,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
(2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 11424646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).