2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid

C13H23N3O4 — CID 115576468

IUPAC2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NCC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-13(4-2,11(18)19)15-12(20)14-9-10(17)16-7-5-6-8-16/h3-9H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyVJTFQCMPEPTIOX-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.55
Rot. Bonds6

About 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid

2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid (PubChem CID 115576468) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
PubChem CID115576468
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NCC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-13(4-2,11(18)19)15-12(20)14-9-10(17)16-7-5-6-8-16/h3-9H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyVJTFQCMPEPTIOX-UHFFFAOYSA-N
XLogP0.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-Diethyl-2,5-dioxoimidazolidin-1-yl)acetic acid
CID 3501226
(2S)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoic acid
CID 664038
(4-Ethyl-4-methyl-2,5-dioxo-imidazolidin-1-yl)-acetic acid
CID 3860988
3,3-Dimethyl-2-(2-oxoimidazolidin-1-yl)butanoic acid
CID 21706455
5-Isopropyl-hydantoin-3-essig
CID 84034889
3,3,3-Trifluoro-2-methyl-2-[[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 79788589
2-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetic acid
CID 81297119
3,3,3-Trifluoro-2-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]propanoic acid
CID 104386762
(2,5-Dioxo-4,4-dipropylimidazolidin-1-yl)acetic acid
CID 2113910
2-(13-Oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)butanoic acid
CID 9882273
(2S)-3-methyl-2-(2-oxoimidazolidin-1-yl)butanoic acid
CID 12015996
(2S)-3,3-dimethyl-2-(2-oxoimidazolidin-1-yl)butanoic acid
CID 20682363

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid (CID 115576468) is 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)NCC(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid?
The InChIKey is VJTFQCMPEPTIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-13(4-2,11(18)19)15-12(20)14-9-10(17)16-7-5-6-8-16/h3-9H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid?
2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 115576468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).