3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid

C9H11N3O6 — CID 43208897

IUPAC3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H11N3O6/c1-11-3-5(12(17)18)2-7(11)8(14)10-6(4-13)9(15)16/h2-3,6,13H,4H2,1H3,(H,10,14)(H,15,16)
InChIKeyVXZWLCOGFBLOTO-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.89
Rot. Bonds5

About 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid

3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 43208897) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
PubChem CID43208897
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H11N3O6/c1-11-3-5(12(17)18)2-7(11)8(14)10-6(4-13)9(15)16/h2-3,6,13H,4H2,1H3,(H,10,14)(H,15,16)
InChIKeyVXZWLCOGFBLOTO-UHFFFAOYSA-N
XLogP-0.89
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
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

4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid (CID 43208897) is 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid is Cn1cc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is VXZWLCOGFBLOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c1-11-3-5(12(17)18)2-7(11)8(14)10-6(4-13)9(15)16/h2-3,6,13H,4H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid?
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 257.20 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43208897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).