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

C12H18N4O5 — CID 119369008

IUPAC(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H18N4O5/c1-7(2)11(12(18)19)14-10(17)4-5-15-6-9(16(20)21)13-8(15)3/h6-7,11H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyRGXKNQQILVSDGZ-LLVKDONJSA-N
MW298.30 g/mol
LogP0.72
Rot. Bonds7

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

(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 119369008) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID119369008
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H18N4O5/c1-7(2)11(12(18)19)14-10(17)4-5-15-6-9(16(20)21)13-8(15)3/h6-7,11H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyRGXKNQQILVSDGZ-LLVKDONJSA-N
XLogP0.72
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.72
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)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
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
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 49011641
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
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)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid (CID 119369008) is (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid is Cc1nc([N+](=O)[O-])cn1CCC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is RGXKNQQILVSDGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7(2)11(12(18)19)14-10(17)4-5-15-6-9(16(20)21)13-8(15)3/h6-7,11H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119369008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).