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

C11H15N3O6 — CID 61153534

IUPAC(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-2-3-13-5-7(14(19)20)4-9(13)10(16)12-8(6-15)11(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyGVVMJOMPXMBJPX-QMMMGPOBSA-N
MW285.26 g/mol
LogP-0.02
Rot. Bonds7

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

(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 61153534) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
PubChem CID61153534
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-2-3-13-5-7(14(19)20)4-9(13)10(16)12-8(6-15)11(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyGVVMJOMPXMBJPX-QMMMGPOBSA-N
XLogP-0.02
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.02
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

3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid (CID 61153534) is (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid is CCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is GVVMJOMPXMBJPX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-2-3-13-5-7(14(19)20)4-9(13)10(16)12-8(6-15)11(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,12,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 285.26 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61153534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).