(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid

C12H17N3O5 — CID 61173781

IUPAC(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-7(2)10(12(17)18)13-11(16)9-5-8(15(19)20)6-14(9)3/h5-7,10H,4H2,1-3H3,(H,13,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyUDKRMAZBHPKHLJ-MHPPCMCBSA-N
MW283.28 g/mol
LogP1.16
Rot. Bonds6

About (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid

(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 61173781) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID61173781
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-7(2)10(12(17)18)13-11(16)9-5-8(15(19)20)6-14(9)3/h5-7,10H,4H2,1-3H3,(H,13,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyUDKRMAZBHPKHLJ-MHPPCMCBSA-N
XLogP1.16
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid (CID 61173781) is (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is UDKRMAZBHPKHLJ-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-7(2)10(12(17)18)13-11(16)9-5-8(15(19)20)6-14(9)3/h5-7,10H,4H2,1-3H3,(H,13,16)(H,17,18)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 61173781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).