2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid

C14H25NO6S — CID 120548878

IUPAC2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
SMILESCCCCCS(=O)(=O)CC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO6S/c1-2-3-4-8-22(19,20)10-12(16)15-13(14(17)18)11-6-5-7-21-9-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLJJKNWYNRXDZGM-UHFFFAOYSA-N
MW335.42 g/mol
LogP0.59
Rot. Bonds9

About 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid

2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid (PubChem CID 120548878) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
PubChem CID120548878
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
SMILESCCCCCS(=O)(=O)CC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO6S/c1-2-3-4-8-22(19,20)10-12(16)15-13(14(17)18)11-6-5-7-21-9-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLJJKNWYNRXDZGM-UHFFFAOYSA-N
XLogP0.59
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120606679
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
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-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690223
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548446

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid (CID 120548878) is 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid is CCCCCS(=O)(=O)CC(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid?
The InChIKey is LJJKNWYNRXDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-2-3-4-8-22(19,20)10-12(16)15-13(14(17)18)11-6-5-7-21-9-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid?
2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid has a molecular weight of 335.42 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid is sourced from PubChem (CID 120548878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).