5-(3-methylpentanoylamino)hexanoic acid

C12H23NO3 — CID 114873856

IUPAC5-(3-methylpentanoylamino)hexanoic acid
SMILESCCC(C)CC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-4-9(2)8-11(14)13-10(3)6-5-7-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZBYNUVBIWOAUNK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds8

About 5-(3-methylpentanoylamino)hexanoic acid

5-(3-methylpentanoylamino)hexanoic acid (PubChem CID 114873856) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(3-methylpentanoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(3-methylpentanoylamino)hexanoic acid
PubChem CID114873856
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-(3-methylpentanoylamino)hexanoic acid
SMILESCCC(C)CC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-4-9(2)8-11(14)13-10(3)6-5-7-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZBYNUVBIWOAUNK-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
5-[(2-aminoacetyl)amino]hexanoic acid
CID 82846044
5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848913
5-[(6-amino-4-methylhexanoyl)amino]hexanoic acid
CID 82847592
N-(1-bromopropan-2-yl)-3-methylpentanamide
CID 114876990
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-[3-(propan-2-ylamino)propanoylamino]hexanoic acid
CID 82846309
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
5-(3-ethylpentan-2-ylcarbamoylamino)hexanoic acid
CID 82848350
5-[(3-amino-3-phenylpropanoyl)amino]hexanoic acid
CID 82846293
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpentanoylamino)hexanoic acid?
The IUPAC name of 5-(3-methylpentanoylamino)hexanoic acid (CID 114873856) is 5-(3-methylpentanoylamino)hexanoic acid.
What is the SMILES notation for 5-(3-methylpentanoylamino)hexanoic acid?
The canonical SMILES for 5-(3-methylpentanoylamino)hexanoic acid is CCC(C)CC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(3-methylpentanoylamino)hexanoic acid?
The InChIKey is ZBYNUVBIWOAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-9(2)8-11(14)13-10(3)6-5-7-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3-methylpentanoylamino)hexanoic acid?
5-(3-methylpentanoylamino)hexanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpentanoylamino)hexanoic acid is sourced from PubChem (CID 114873856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).