(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid

C10H14N4O5 — CID 119370102

IUPAC(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(10(16)17)11-9(15)3-4-13-5-8(14(18)19)12-7(13)2/h5-6H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t6-/m1/s1
InChIKeyAALZJKBSZTYNJC-ZCFIWIBFSA-N
MW270.25 g/mol
LogP0.08
Rot. Bonds6

About (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid

(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid (PubChem CID 119370102) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
PubChem CID119370102
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(10(16)17)11-9(15)3-4-13-5-8(14(18)19)12-7(13)2/h5-6H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t6-/m1/s1
InChIKeyAALZJKBSZTYNJC-ZCFIWIBFSA-N
XLogP0.08
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
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

(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008
N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119586069
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
CID 122067132
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 49011641
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
CID 59711077
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid (CID 119370102) is (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid is Cc1nc([N+](=O)[O-])cn1CCC(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is AALZJKBSZTYNJC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-6(10(16)17)11-9(15)3-4-13-5-8(14(18)19)12-7(13)2/h5-6H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid?
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119370102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).