2-(3-methylhexanoylamino)acetic acid

C9H17NO3 — CID 115729692

IUPAC2-(3-methylhexanoylamino)acetic acid
SMILESCCCC(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-7(2)5-8(11)10-6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXWHPTTGBDBLGOD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds6

About 2-(3-methylhexanoylamino)acetic acid

2-(3-methylhexanoylamino)acetic acid (PubChem CID 115729692) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3-methylhexanoylamino)acetic acid.

Molecular Properties

Compound Name2-(3-methylhexanoylamino)acetic acid
PubChem CID115729692
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(3-methylhexanoylamino)acetic acid
SMILESCCCC(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-7(2)5-8(11)10-6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXWHPTTGBDBLGOD-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexanoylamino)acetic acid?
The IUPAC name of 2-(3-methylhexanoylamino)acetic acid (CID 115729692) is 2-(3-methylhexanoylamino)acetic acid.
What is the SMILES notation for 2-(3-methylhexanoylamino)acetic acid?
The canonical SMILES for 2-(3-methylhexanoylamino)acetic acid is CCCC(C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-(3-methylhexanoylamino)acetic acid?
The InChIKey is XWHPTTGBDBLGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-7(2)5-8(11)10-6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylhexanoylamino)acetic acid?
2-(3-methylhexanoylamino)acetic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexanoylamino)acetic acid is sourced from PubChem (CID 115729692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).