dihexyl (2R)-2-aminopentanedioate

C17H33NO4 — CID 87498981

IUPACdihexyl (2R)-2-aminopentanedioate
SMILESCCCCCCOC(=O)CC[C@@H](N)C(=O)OCCCCCC
InChIInChI=1S/C17H33NO4/c1-3-5-7-9-13-21-16(19)12-11-15(18)17(20)22-14-10-8-6-4-2/h15H,3-14,18H2,1-2H3/t15-/m1/s1
InChIKeyMTYFFRHLOUVPPS-OAHLLOKOSA-N
MW315.45 g/mol
LogP3.34
Rot. Bonds14

About dihexyl (2R)-2-aminopentanedioate

dihexyl (2R)-2-aminopentanedioate (PubChem CID 87498981) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is dihexyl (2R)-2-aminopentanedioate.

Molecular Properties

Compound Namedihexyl (2R)-2-aminopentanedioate
PubChem CID87498981
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namedihexyl (2R)-2-aminopentanedioate
SMILESCCCCCCOC(=O)CC[C@@H](N)C(=O)OCCCCCC
InChIInChI=1S/C17H33NO4/c1-3-5-7-9-13-21-16(19)12-11-15(18)17(20)22-14-10-8-6-4-2/h15H,3-14,18H2,1-2H3/t15-/m1/s1
InChIKeyMTYFFRHLOUVPPS-OAHLLOKOSA-N
XLogP3.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127

Frequently Asked Questions

What is the IUPAC name of dihexyl (2R)-2-aminopentanedioate?
The IUPAC name of dihexyl (2R)-2-aminopentanedioate (CID 87498981) is dihexyl (2R)-2-aminopentanedioate.
What is the SMILES notation for dihexyl (2R)-2-aminopentanedioate?
The canonical SMILES for dihexyl (2R)-2-aminopentanedioate is CCCCCCOC(=O)CC[C@@H](N)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (2R)-2-aminopentanedioate?
The InChIKey is MTYFFRHLOUVPPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H33NO4/c1-3-5-7-9-13-21-16(19)12-11-15(18)17(20)22-14-10-8-6-4-2/h15H,3-14,18H2,1-2H3/t15-/m1/s1.
What are the key properties of dihexyl (2R)-2-aminopentanedioate?
dihexyl (2R)-2-aminopentanedioate has a molecular weight of 315.45 g/mol, XLogP of 3.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2R)-2-aminopentanedioate is sourced from PubChem (CID 87498981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).