(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

C9H11N3O6 — CID 107822431

IUPAC(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H11N3O6/c13-4-3-6(9(15)16)11-8(14)5-1-2-7(10-5)12(17)18/h1-2,6,10,13H,3-4H2,(H,11,14)(H,15,16)/t6-/m0/s1
InChIKeyRFPJAPSOUIETPT-LURJTMIESA-N
MW257.20 g/mol
LogP-0.51
Rot. Bonds6

About (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 107822431) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID107822431
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H11N3O6/c13-4-3-6(9(15)16)11-8(14)5-1-2-7(10-5)12(17)18/h1-2,6,10,13H,3-4H2,(H,11,14)(H,15,16)/t6-/m0/s1
InChIKeyRFPJAPSOUIETPT-LURJTMIESA-N
XLogP-0.51
TPSA145.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283862
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106182844
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 115701147

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 107822431) is (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is RFPJAPSOUIETPT-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O6/c13-4-3-6(9(15)16)11-8(14)5-1-2-7(10-5)12(17)18/h1-2,6,10,13H,3-4H2,(H,11,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 257.20 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107822431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).