hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid

C22H42N2O6 — CID 175794171

IUPAChexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid
SMILESCCCCCCNC(CC(C)=O)C(=O)O.CCCCCCOC(=O)C(N)CC(C)=O
InChIInChI=1S/2C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13;1-3-4-5-6-7-12-10(11(14)15)8-9(2)13/h10H,3-8,12H2,1-2H3;10,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyANMYSYZUYTUQOQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.00
Rot. Bonds17

About hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid

hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid (PubChem CID 175794171) has the molecular formula C22H42N2O6 and a molecular weight of 430.59 g/mol. Its IUPAC name is hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Namehexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid
PubChem CID175794171
Molecular FormulaC22H42N2O6
Molecular Weight430.59 g/mol
Exact Mass430.30
IUPAC Namehexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid
SMILESCCCCCCNC(CC(C)=O)C(=O)O.CCCCCCOC(=O)C(N)CC(C)=O
InChIInChI=1S/2C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13;1-3-4-5-6-7-12-10(11(14)15)8-9(2)13/h10H,3-8,12H2,1-2H3;10,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyANMYSYZUYTUQOQ-UHFFFAOYSA-N
XLogP3.00
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-oxopentanoic acid;2-(hexylamino)-4-oxopentanoic acid
CID 175990326
hexyl 2-amino-4-oxopentanoate
CID 87214543
pentyl 2-amino-4-oxopentanoate
CID 154083571
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
2-(decylamino)butanedioic acid
CID 11162902
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
2-(pentylamino)octanoic acid
CID 129188286
2-(dodecylamino)hexanoic acid
CID 139637216
2-(2-aminoethylamino)-4-oxopentanoic acid
CID 59927928

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid?
The IUPAC name of hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid (CID 175794171) is hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid.
What is the SMILES notation for hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid?
The canonical SMILES for hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid is CCCCCCNC(CC(C)=O)C(=O)O.CCCCCCOC(=O)C(N)CC(C)=O.
What is the InChIKey of hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid?
The InChIKey is ANMYSYZUYTUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13;1-3-4-5-6-7-12-10(11(14)15)8-9(2)13/h10H,3-8,12H2,1-2H3;10,12H,3-8H2,1-2H3,(H,14,15).
What are the key properties of hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid?
hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid has a molecular weight of 430.59 g/mol, XLogP of 3.00, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid is sourced from PubChem (CID 175794171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).