(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid

C9H8N4O8 — CID 22213334

IUPAC(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H8N4O8/c14-7(15)2-5(9(16)17)11-8-6(13(20)21)1-4(3-10-8)12(18)19/h1,3,5H,2H2,(H,10,11)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyHZXBKMATSISYDL-YFKPBYRVSA-N
MW300.18 g/mol
LogP0.24
Rot. Bonds7

About (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid

(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid (PubChem CID 22213334) has the molecular formula C9H8N4O8 and a molecular weight of 300.18 g/mol. Its IUPAC name is (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid
PubChem CID22213334
Molecular FormulaC9H8N4O8
Molecular Weight300.18 g/mol
Exact Mass300.03
IUPAC Name(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H8N4O8/c14-7(15)2-5(9(16)17)11-8-6(13(20)21)1-4(3-10-8)12(18)19/h1,3,5H,2H2,(H,10,11)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyHZXBKMATSISYDL-YFKPBYRVSA-N
XLogP0.24
TPSA185.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
CID 103470081
N-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid (CID 22213334) is (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid is O=C(O)C[C@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid?
The InChIKey is HZXBKMATSISYDL-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8N4O8/c14-7(15)2-5(9(16)17)11-8-6(13(20)21)1-4(3-10-8)12(18)19/h1,3,5H,2H2,(H,10,11)(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid?
(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid has a molecular weight of 300.18 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid is sourced from PubChem (CID 22213334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).