(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid

C9H9N3O7S — CID 67866045

IUPAC(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H9N3O7S/c13-6(14)2-1-4(9(16)17)11-7(15)8-10-3-5(20-8)12(18)19/h3-4H,1-2H2,(H,11,15)(H,13,14)(H,16,17)/t4-/m1/s1
InChIKeyKQMSAODRQOIUOH-SCSAIBSYSA-N
MW303.25 g/mol
LogP0.10
Rot. Bonds7

About (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid

(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid (PubChem CID 67866045) has the molecular formula C9H9N3O7S and a molecular weight of 303.25 g/mol. Its IUPAC name is (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
PubChem CID67866045
Molecular FormulaC9H9N3O7S
Molecular Weight303.25 g/mol
Exact Mass303.02
IUPAC Name(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H9N3O7S/c13-6(14)2-1-4(9(16)17)11-7(15)8-10-3-5(20-8)12(18)19/h3-4H,1-2H2,(H,11,15)(H,13,14)(H,16,17)/t4-/m1/s1
InChIKeyKQMSAODRQOIUOH-SCSAIBSYSA-N
XLogP0.10
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782
(2S)-2-(1,2,5-thiadiazole-3-carbonylamino)pentanedioic acid
CID 61153025
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
CID 102769844
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]pentanedioic acid
CID 61152011
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid (CID 67866045) is (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)c1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid?
The InChIKey is KQMSAODRQOIUOH-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H9N3O7S/c13-6(14)2-1-4(9(16)17)11-7(15)8-10-3-5(20-8)12(18)19/h3-4H,1-2H2,(H,11,15)(H,13,14)(H,16,17)/t4-/m1/s1.
What are the key properties of (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid?
(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid has a molecular weight of 303.25 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 67866045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).