4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid

C17H28N2O5 — CID 58649445

IUPAC4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-11(2)10-13(15(21)22)18(6)14(20)12-8-7-9-19(12)16(23)24-17(3,4)5/h7-8,11-13H,9-10H2,1-6H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyIYBMLYCDKROXRR-UEWDXFNNSA-N
MW340.42 g/mol
LogP2.12
Rot. Bonds5

About 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid

4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid (PubChem CID 58649445) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
PubChem CID58649445
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-11(2)10-13(15(21)22)18(6)14(20)12-8-7-9-19(12)16(23)24-17(3,4)5/h7-8,11-13H,9-10H2,1-6H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyIYBMLYCDKROXRR-UEWDXFNNSA-N
XLogP2.12
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid (CID 58649445) is 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid is CC(C)CC(C(=O)O)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid?
The InChIKey is IYBMLYCDKROXRR-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-11(2)10-13(15(21)22)18(6)14(20)12-8-7-9-19(12)16(23)24-17(3,4)5/h7-8,11-13H,9-10H2,1-6H3,(H,21,22)/t12-,13?/m0/s1.
What are the key properties of 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid?
4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid has a molecular weight of 340.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 58649445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).