4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate

C14H25NO5 — CID 121429264

IUPAC4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)O[C@@H](CCN)C(C)=O
InChIInChI=1S/C14H25NO5/c1-4-5-10(2)19-13(17)6-7-14(18)20-12(8-9-15)11(3)16/h10,12H,4-9,15H2,1-3H3/t10?,12-/m0/s1
InChIKeyAYKSTGUAOGWGQG-KFJBMODSSA-N
MW287.36 g/mol
LogP1.35
Rot. Bonds10

About 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate

4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate (PubChem CID 121429264) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate.

Molecular Properties

Compound Name4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
PubChem CID121429264
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)O[C@@H](CCN)C(C)=O
InChIInChI=1S/C14H25NO5/c1-4-5-10(2)19-13(17)6-7-14(18)20-12(8-9-15)11(3)16/h10,12H,4-9,15H2,1-3H3/t10?,12-/m0/s1
InChIKeyAYKSTGUAOGWGQG-KFJBMODSSA-N
XLogP1.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
CID 126726075
pentan-2-yl 6-aminohexanoate
CID 102982561
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate
CID 107837685
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
(1,4-diamino-1-oxobutan-2-yl) 6-methyloctanoate
CID 145107444
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl 4-(methylamino)butanoate
CID 102982621

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate?
The IUPAC name of 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate (CID 121429264) is 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate.
What is the SMILES notation for 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate?
The canonical SMILES for 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate is CCCC(C)OC(=O)CCC(=O)O[C@@H](CCN)C(C)=O.
What is the InChIKey of 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate?
The InChIKey is AYKSTGUAOGWGQG-KFJBMODSSA-N. The full InChI is InChI=1S/C14H25NO5/c1-4-5-10(2)19-13(17)6-7-14(18)20-12(8-9-15)11(3)16/h10,12H,4-9,15H2,1-3H3/t10?,12-/m0/s1.
What are the key properties of 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate?
4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate has a molecular weight of 287.36 g/mol, XLogP of 1.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate is sourced from PubChem (CID 121429264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).