2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid

C11H16N4O4S — CID 122062047

IUPAC2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H16N4O4S/c1-2-14(6-10(16)17)8-3-7(4-8)13-11-12-5-9(20-11)15(18)19/h5,7-8H,2-4,6H2,1H3,(H,12,13)(H,16,17)
InChIKeyCAJLZSRQNHUPDX-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.40
Rot. Bonds7

About 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122062047) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122062047
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H16N4O4S/c1-2-14(6-10(16)17)8-3-7(4-8)13-11-12-5-9(20-11)15(18)19/h5,7-8H,2-4,6H2,1H3,(H,12,13)(H,16,17)
InChIKeyCAJLZSRQNHUPDX-UHFFFAOYSA-N
XLogP1.40
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
CID 106322245
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclohexan-1-ol
CID 102770367
2-[ethyl-[3-[(2-methyl-4-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061757
2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
CID 102771172
2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042657
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
CID 102769905
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid (CID 122062047) is 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is CAJLZSRQNHUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-2-14(6-10(16)17)8-3-7(4-8)13-11-12-5-9(20-11)15(18)19/h5,7-8H,2-4,6H2,1H3,(H,12,13)(H,16,17).
What are the key properties of 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 300.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).