3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid

C9H11N3O4S — CID 102769699

IUPAC3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1ncc([N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C9H11N3O4S/c13-8(14)3-4-11(6-1-2-6)9-10-5-7(17-9)12(15)16/h5-6H,1-4H2,(H,13,14)
InChIKeyLKKBBYCBIONGAI-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.49
Rot. Bonds6

About 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid

3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 102769699) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID102769699
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1ncc([N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C9H11N3O4S/c13-8(14)3-4-11(6-1-2-6)9-10-5-7(17-9)12(15)16/h5-6H,1-4H2,(H,13,14)
InChIKeyLKKBBYCBIONGAI-UHFFFAOYSA-N
XLogP1.49
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.49
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

N-cyclopropyl-5-nitro-N-(piperidin-2-ylmethyl)-1,3-thiazol-2-amine
CID 106641069
3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 60844872
N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
CID 102771398
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
CID 106891099
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
CID 82814275
3-[cyclopropyl-(4-ethyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 62961345
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122062047
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
CID 83843151
(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
CID 67866045

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid (CID 102769699) is 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid is O=C(O)CCN(c1ncc([N+](=O)[O-])s1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is LKKBBYCBIONGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c13-8(14)3-4-11(6-1-2-6)9-10-5-7(17-9)12(15)16/h5-6H,1-4H2,(H,13,14).
What are the key properties of 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid?
3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 257.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 102769699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).