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

C12H17N3O6 — CID 104964809

IUPAC(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H17N3O6/c1-3-4-14-6-8(15(20)21)5-9(14)11(17)13-10(7(2)16)12(18)19/h5-7,10,16H,3-4H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyWECAKWOKVNWHIX-XCBNKYQSSA-N
MW299.28 g/mol
LogP0.37
Rot. Bonds7

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

(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 104964809) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID104964809
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H17N3O6/c1-3-4-14-6-8(15(20)21)5-9(14)11(17)13-10(7(2)16)12(18)19/h5-7,10,16H,3-4H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyWECAKWOKVNWHIX-XCBNKYQSSA-N
XLogP0.37
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.37
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

(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
N-(4-ethyl-1H-pyrazol-5-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 104620293
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid (CID 104964809) is (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid is CCCn1cc([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is WECAKWOKVNWHIX-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-3-4-14-6-8(15(20)21)5-9(14)11(17)13-10(7(2)16)12(18)19/h5-7,10,16H,3-4H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 299.28 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104964809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).