dibutan-2-yl (2S)-2-aminopentanedioate

C13H25NO4 — CID 22826603

IUPACdibutan-2-yl (2S)-2-aminopentanedioate
SMILESCCC(C)OC(=O)CC[C@H](N)C(=O)OC(C)CC
InChIInChI=1S/C13H25NO4/c1-5-9(3)17-12(15)8-7-11(14)13(16)18-10(4)6-2/h9-11H,5-8,14H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyOWUWCWIVTCPKQN-ILDUYXDCSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds8

About dibutan-2-yl (2S)-2-aminopentanedioate

dibutan-2-yl (2S)-2-aminopentanedioate (PubChem CID 22826603) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is dibutan-2-yl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namedibutan-2-yl (2S)-2-aminopentanedioate
PubChem CID22826603
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namedibutan-2-yl (2S)-2-aminopentanedioate
SMILESCCC(C)OC(=O)CC[C@H](N)C(=O)OC(C)CC
InChIInChI=1S/C13H25NO4/c1-5-9(3)17-12(15)8-7-11(14)13(16)18-10(4)6-2/h9-11H,5-8,14H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyOWUWCWIVTCPKQN-ILDUYXDCSA-N
XLogP1.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butan-2-yl (2R)-2-amino-4-hydroxybutanoate
CID 107825312
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-methylhexanoate
CID 137387388
butan-2-yl 4-iodopentanoate
CID 146451457
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
dibutan-2-yl 3-ethylhexanedioate
CID 593762
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661
butan-2-yl 2-chloropropanoate
CID 519977

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl (2S)-2-aminopentanedioate?
The IUPAC name of dibutan-2-yl (2S)-2-aminopentanedioate (CID 22826603) is dibutan-2-yl (2S)-2-aminopentanedioate.
What is the SMILES notation for dibutan-2-yl (2S)-2-aminopentanedioate?
The canonical SMILES for dibutan-2-yl (2S)-2-aminopentanedioate is CCC(C)OC(=O)CC[C@H](N)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl (2S)-2-aminopentanedioate?
The InChIKey is OWUWCWIVTCPKQN-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-9(3)17-12(15)8-7-11(14)13(16)18-10(4)6-2/h9-11H,5-8,14H2,1-4H3/t9?,10?,11-/m0/s1.
What are the key properties of dibutan-2-yl (2S)-2-aminopentanedioate?
dibutan-2-yl (2S)-2-aminopentanedioate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl (2S)-2-aminopentanedioate is sourced from PubChem (CID 22826603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).