3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid

C17H31N3O5 — CID 143111051

IUPAC3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid
SMILESCCOCC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-5-25-10-11(9-13(21)22)19-15(23)12-7-6-8-20(12)16(24)14(18)17(2,3)4/h11-12,14H,5-10,18H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyQRKWJNRSNQJIDO-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.35
Rot. Bonds8

About 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid

3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid (PubChem CID 143111051) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid.

Molecular Properties

Compound Name3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid
PubChem CID143111051
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid
SMILESCCOCC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-5-25-10-11(9-13(21)22)19-15(23)12-7-6-8-20(12)16(24)14(18)17(2,3)4/h11-12,14H,5-10,18H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyQRKWJNRSNQJIDO-UHFFFAOYSA-N
XLogP0.35
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid?
The IUPAC name of 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid (CID 143111051) is 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid.
What is the SMILES notation for 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid?
The canonical SMILES for 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid is CCOCC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C.
What is the InChIKey of 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid?
The InChIKey is QRKWJNRSNQJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-5-25-10-11(9-13(21)22)19-15(23)12-7-6-8-20(12)16(24)14(18)17(2,3)4/h11-12,14H,5-10,18H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid?
3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid has a molecular weight of 357.45 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-ethoxybutanoic acid is sourced from PubChem (CID 143111051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).