2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid

C15H27N3O4 — CID 108876082

IUPAC2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NC1CC(=O)N(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-9(2)6-11(13(20)21)17-14(22)16-10-7-12(19)18(8-10)15(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22)
InChIKeyREAHKFJVTWLAFK-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.18
Rot. Bonds5

About 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid

2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 108876082) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID108876082
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NC1CC(=O)N(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-9(2)6-11(13(20)21)17-14(22)16-10-7-12(19)18(8-10)15(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22)
InChIKeyREAHKFJVTWLAFK-UHFFFAOYSA-N
XLogP1.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64670249
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
(2R)-2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62413842
2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62414420
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 107842992
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(methylamino)acetamide
CID 83632195
4-methyl-2-(oxan-4-ylcarbamoylamino)pentanoic acid
CID 61202405
(2R)-4-methyl-2-[(4-propylcyclohexyl)carbamoylamino]pentanoic acid
CID 78976074
(2R)-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-methylpentanoic acid
CID 64741574
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)pentanamide
CID 110736860
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea
CID 166343057

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid (CID 108876082) is 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)NC1CC(=O)N(C(C)(C)C)C1)C(=O)O.
What is the InChIKey of 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is REAHKFJVTWLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-9(2)6-11(13(20)21)17-14(22)16-10-7-12(19)18(8-10)15(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22).
What are the key properties of 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid?
2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 313.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 108876082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).