2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid

C15H21N7O5 — CID 174989862

IUPAC2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid
SMILESCCN(C)CC(=O)NC(Cc1cnc(-n2c([N+](=O)[O-])cnc2C)[nH]1)C(=O)O
InChIInChI=1S/C15H21N7O5/c1-4-20(3)8-12(23)19-11(14(24)25)5-10-6-17-15(18-10)21-9(2)16-7-13(21)22(26)27/h6-7,11H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,24,25)
InChIKeyULBIKMCUISGEHJ-UHFFFAOYSA-N
MW379.38 g/mol
LogP-0.12
Rot. Bonds9

About 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid

2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid (PubChem CID 174989862) has the molecular formula C15H21N7O5 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid
PubChem CID174989862
Molecular FormulaC15H21N7O5
Molecular Weight379.38 g/mol
Exact Mass379.16
IUPAC Name2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid
SMILESCCN(C)CC(=O)NC(Cc1cnc(-n2c([N+](=O)[O-])cnc2C)[nH]1)C(=O)O
InChIInChI=1S/C15H21N7O5/c1-4-20(3)8-12(23)19-11(14(24)25)5-10-6-17-15(18-10)21-9(2)16-7-13(21)22(26)27/h6-7,11H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,24,25)
InChIKeyULBIKMCUISGEHJ-UHFFFAOYSA-N
XLogP-0.12
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic 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

2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
CID 173256060
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
CID 150001627
N,N,2-trimethyl-5-nitroimidazole-1-carboxamide
CID 154348868
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
CID 11687995
ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate
CID 91575329
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid (CID 174989862) is 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid is CCN(C)CC(=O)NC(Cc1cnc(-n2c([N+](=O)[O-])cnc2C)[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid?
The InChIKey is ULBIKMCUISGEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O5/c1-4-20(3)8-12(23)19-11(14(24)25)5-10-6-17-15(18-10)21-9(2)16-7-13(21)22(26)27/h6-7,11H,4-5,8H2,1-3H3,(H,17,18)(H,19,23)(H,24,25).
What are the key properties of 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid?
2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid has a molecular weight of 379.38 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-[2-(2-methyl-5-nitroimidazol-1-yl)-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 174989862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).