(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid

C13H19N3O5 — CID 61137766

IUPAC(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-15-7-9(16(20)21)6-11(15)12(17)14-10(13(18)19)5-8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyGEYXPCJWEHIAHO-JTQLQIEISA-N
MW297.31 g/mol
LogP1.65
Rot. Bonds7

About (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 61137766) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID61137766
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-15-7-9(16(20)21)6-11(15)12(17)14-10(13(18)19)5-8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyGEYXPCJWEHIAHO-JTQLQIEISA-N
XLogP1.65
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 80696485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid (CID 61137766) is (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is GEYXPCJWEHIAHO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-15-7-9(16(20)21)6-11(15)12(17)14-10(13(18)19)5-8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).