[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate

C13H17N3O5 — CID 7990130

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O5/c1-8(2)6-15-12(17)7-21-13(18)10-5-9(16(19)20)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyPQLXTAJLOCKYKV-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.11
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990130) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990130
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O5/c1-8(2)6-15-12(17)7-21-13(18)10-5-9(16(19)20)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyPQLXTAJLOCKYKV-UHFFFAOYSA-N
XLogP1.11
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990130) is [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate is CC(C)CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is PQLXTAJLOCKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)6-15-12(17)7-21-13(18)10-5-9(16(19)20)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 295.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).