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

C12H18N4O5 — CID 43356517

IUPAC3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-8(2)11(12(18)19)14-10(17)4-5-15-6-9(13-7-15)16(20)21/h6-8,11H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVMQPQKPBHMIRTF-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.80
Rot. Bonds8

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

3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 43356517) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
PubChem CID43356517
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-8(2)11(12(18)19)14-10(17)4-5-15-6-9(13-7-15)16(20)21/h6-8,11H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVMQPQKPBHMIRTF-UHFFFAOYSA-N
XLogP0.80
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.80
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

ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 43170228
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 107834507
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
CID 61008710
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008
N-(5-hydroxy-4-methylpentyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 103861971
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid (CID 43356517) is 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is VMQPQKPBHMIRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-3-8(2)11(12(18)19)14-10(17)4-5-15-6-9(13-7-15)16(20)21/h6-8,11H,3-5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid?
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 43356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).