2-(5-methylhexylamino)-2-oxoacetic acid

C9H17NO3 — CID 115326868

IUPAC2-(5-methylhexylamino)-2-oxoacetic acid
SMILESCC(C)CCCCNC(=O)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-3-4-6-10-8(11)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVPLBBCVCYZJXPD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds5

About 2-(5-methylhexylamino)-2-oxoacetic acid

2-(5-methylhexylamino)-2-oxoacetic acid (PubChem CID 115326868) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(5-methylhexylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-methylhexylamino)-2-oxoacetic acid
PubChem CID115326868
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(5-methylhexylamino)-2-oxoacetic acid
SMILESCC(C)CCCCNC(=O)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-3-4-6-10-8(11)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVPLBBCVCYZJXPD-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
1-methyl-3-(7-methyloctyl)urea
CID 71899901
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N'-(3-methylbutyl)-N-pentyloxamide
CID 108521757
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
2-(methylamino)-N-(8-methylnonyl)acetamide
CID 170791103
2-hydroxy-2-methyl-N-(5-methylhexyl)propanamide
CID 103430276
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699
1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
CID 154630259
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexylamino)-2-oxoacetic acid?
The IUPAC name of 2-(5-methylhexylamino)-2-oxoacetic acid (CID 115326868) is 2-(5-methylhexylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-methylhexylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(5-methylhexylamino)-2-oxoacetic acid is CC(C)CCCCNC(=O)C(=O)O.
What is the InChIKey of 2-(5-methylhexylamino)-2-oxoacetic acid?
The InChIKey is VPLBBCVCYZJXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)5-3-4-6-10-8(11)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(5-methylhexylamino)-2-oxoacetic acid?
2-(5-methylhexylamino)-2-oxoacetic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexylamino)-2-oxoacetic acid is sourced from PubChem (CID 115326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).