2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid

C13H20N2O3S — CID 106924995

IUPAC2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid
SMILESCC(CCCCSc1ncco1)(NC1CC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-13(11(16)17,15-10-4-5-10)6-2-3-9-19-12-14-7-8-18-12/h7-8,10,15H,2-6,9H2,1H3,(H,16,17)
InChIKeyPBOOQMVRGSWOEO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.53
Rot. Bonds9

About 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid

2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid (PubChem CID 106924995) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid
PubChem CID106924995
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid
SMILESCC(CCCCSc1ncco1)(NC1CC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-13(11(16)17,15-10-4-5-10)6-2-3-9-19-12-14-7-8-18-12/h7-8,10,15H,2-6,9H2,1H3,(H,16,17)
InChIKeyPBOOQMVRGSWOEO-UHFFFAOYSA-N
XLogP2.53
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.53
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

ethyl 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoate
CID 106924832
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 62268221
2-(cyclopropylamino)-2-methyl-4-(1,3-oxazol-2-ylsulfanyl)pentanoic acid
CID 106924844
2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanoic acid
CID 106925024
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
CID 63115953
2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 102925774
2-amino-2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoic acid
CID 106924884
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
4-(1,3-oxazol-2-ylsulfanyl)butan-1-ol
CID 106923563
2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide
CID 63465500
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanamide
CID 106924972
ethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
CID 63381711

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid (CID 106924995) is 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid is CC(CCCCSc1ncco1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid?
The InChIKey is PBOOQMVRGSWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(11(16)17,15-10-4-5-10)6-2-3-9-19-12-14-7-8-18-12/h7-8,10,15H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid?
2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 106924995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).