1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate

C11H19NO5 — CID 118903057

IUPAC1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
SMILESCCCCOC(=O)[C@@H](N)CCC(=O)OCC=O
InChIInChI=1S/C11H19NO5/c1-2-3-7-17-11(15)9(12)4-5-10(14)16-8-6-13/h6,9H,2-5,7-8,12H2,1H3/t9-/m0/s1
InChIKeyIILIKTMSKFKXQB-VIFPVBQESA-N
MW245.27 g/mol
LogP0.18
Rot. Bonds9

About 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate

1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate (PubChem CID 118903057) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
PubChem CID118903057
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
SMILESCCCCOC(=O)[C@@H](N)CCC(=O)OCC=O
InChIInChI=1S/C11H19NO5/c1-2-3-7-17-11(15)9(12)4-5-10(14)16-8-6-13/h6,9H,2-5,7-8,12H2,1H3/t9-/m0/s1
InChIKeyIILIKTMSKFKXQB-VIFPVBQESA-N
XLogP0.18
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
disodium;4-amino-5-oxo-5-pentoxypentanoic acid;hydride
CID 173171637

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate (CID 118903057) is 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate is CCCCOC(=O)[C@@H](N)CCC(=O)OCC=O.
What is the InChIKey of 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate?
The InChIKey is IILIKTMSKFKXQB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO5/c1-2-3-7-17-11(15)9(12)4-5-10(14)16-8-6-13/h6,9H,2-5,7-8,12H2,1H3/t9-/m0/s1.
What are the key properties of 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate?
1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate is sourced from PubChem (CID 118903057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).