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

C14H25NO4S — CID 120547768

IUPAC2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCCSCCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO4S/c1-2-3-8-20-9-6-12(16)15-13(14(17)18)11-5-4-7-19-10-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUJBKVZVZQMSIGY-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.91
Rot. Bonds9

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

2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120547768) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120547768
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCCSCCC(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H25NO4S/c1-2-3-8-20-9-6-12(16)15-13(14(17)18)11-5-4-7-19-10-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUJBKVZVZQMSIGY-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
CID 120548878
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120606679
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
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-(butanoylamino)-2-cyclopropylacetic acid
CID 62694942
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548156

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid (CID 120547768) is 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid is CCCCSCCC(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is UJBKVZVZQMSIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-2-3-8-20-9-6-12(16)15-13(14(17)18)11-5-4-7-19-10-11/h11,13H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid?
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 303.42 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).