2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid

C13H20N4O6 — CID 54244911

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(10(18)19)5-4-7-16-8-6-14-11(16)17(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyQSOMAIYYGAJRDX-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.55
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid (PubChem CID 54244911) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
PubChem CID54244911
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(10(18)19)5-4-7-16-8-6-14-11(16)17(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyQSOMAIYYGAJRDX-UHFFFAOYSA-N
XLogP1.55
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.55
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'}

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid 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

(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175991679
2-Amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid
CID 86135756
2-Amino-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 434296
N-(tert-butoxycarbonyl)-3-imidazol-1-yl-L-alanine
CID 10015220
(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 10398865
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
CID 18929146
Boc-(R)-2-amino-3-(imidazol-1-yl)propanoic acid
CID 23540183
2-{[(tert-butoxy)carbonyl]amino}-4-(1H-imidazol-1-yl)butanoic acid
CID 53403783
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244910
Methyl (2S)-2-t-butoxycarbonylamino-4-[(1-methylimidazol-2-yl)carbamoyl]butyrate
CID 57222498
4-(2-Chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 58509322
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid (CID 54244911) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid is CC(C)(C)OC(=O)NC(CCCn1ccnc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
The InChIKey is QSOMAIYYGAJRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-13(2,3)23-12(20)15-9(10(18)19)5-4-7-16-8-6-14-11(16)17(21)22/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 54244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).