2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid

C14H25NO4 — CID 120547953

IUPAC2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCC(C)CC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO4/c1-3-5-10(2)8-12(16)15-13(14(17)18)11-6-4-7-19-9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUBXKSZIZKISCJC-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds7

About 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid

2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120547953) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120547953
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCC(C)CC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO4/c1-3-5-10(2)8-12(16)15-13(14(17)18)11-6-4-7-19-9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUBXKSZIZKISCJC-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120606679
2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
CID 120548878
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 120547606
2-(oxan-3-yl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 120547811
2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120549000
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690223
2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548466

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid (CID 120547953) is 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid is CCCC(C)CC(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is UBXKSZIZKISCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-5-10(2)8-12(16)15-13(14(17)18)11-6-4-7-19-9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid?
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).