(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

C10H14N4O6 — CID 107834507

IUPAC(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H14N4O6/c15-7(10(17)18)1-3-11-9(16)2-4-13-5-8(12-6-13)14(19)20/h5-7,15H,1-4H2,(H,11,16)(H,17,18)/t7-/m0/s1
InChIKeyYYGFBDUQHJNSII-ZETCQYMHSA-N
MW286.24 g/mol
LogP-0.87
Rot. Bonds8

About (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 107834507) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID107834507
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H14N4O6/c15-7(10(17)18)1-3-11-9(16)2-4-13-5-8(12-6-13)14(19)20/h5-7,15H,1-4H2,(H,11,16)(H,17,18)/t7-/m0/s1
InChIKeyYYGFBDUQHJNSII-ZETCQYMHSA-N
XLogP-0.87
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 104862779
3-Amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
CID 46205515
(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid
CID 153521936
[4-(2-Chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid
CID 174474066
4-Amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid
CID 174999277
4-[2-(2-Methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
CID 10015946
Methyl 4-[[2-(4-nitroimidazol-1-yl)acetyl]amino]butanoate
CID 25503091
Ethyl 4-[[2-(4-nitroimidazol-1-yl)acetyl]amino]butanoate
CID 36398065
Methyl 3-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 40212598
4-[3-(4-Nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 43170772
4-Amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid
CID 43171456
3-Hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 43353770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (CID 107834507) is (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is O=C(CCn1cnc([N+](=O)[O-])c1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is YYGFBDUQHJNSII-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N4O6/c15-7(10(17)18)1-3-11-9(16)2-4-13-5-8(12-6-13)14(19)20/h5-7,15H,1-4H2,(H,11,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 286.24 g/mol, XLogP of -0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 107834507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).