(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

C9H11N3O6 — CID 28740968

IUPAC(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C9H11N3O6/c1-4(13)7(9(15)16)11-8(14)6-2-5(3-10-6)12(17)18/h2-4,7,10,13H,1H3,(H,11,14)(H,15,16)/t4-,7+/m1/s1
InChIKeyGAXGWVOECDYQEE-FBCQKBJTSA-N
MW257.20 g/mol
LogP-0.51
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 28740968) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID28740968
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C9H11N3O6/c1-4(13)7(9(15)16)11-8(14)6-2-5(3-10-6)12(17)18/h2-4,7,10,13H,1H3,(H,11,14)(H,15,16)/t4-,7+/m1/s1
InChIKeyGAXGWVOECDYQEE-FBCQKBJTSA-N
XLogP-0.51
TPSA145.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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

(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid
CID 43208803
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 28740968) is (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is GAXGWVOECDYQEE-FBCQKBJTSA-N. The full InChI is InChI=1S/C9H11N3O6/c1-4(13)7(9(15)16)11-8(14)6-2-5(3-10-6)12(17)18/h2-4,7,10,13H,1H3,(H,11,14)(H,15,16)/t4-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 257.20 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28740968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).