5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid

C13H22N2O3S — CID 106925390

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-5-14-13(4,11(16)17)7-6-8-19-12-15-9(2)10(3)18-12/h14H,5-8H2,1-4H3,(H,16,17)
InChIKeyMGHVYMMAOHZAEM-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.62
Rot. Bonds8

About 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 106925390) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
PubChem CID106925390
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-5-14-13(4,11(16)17)7-6-8-19-12-15-9(2)10(3)18-12/h14H,5-8H2,1-4H3,(H,16,17)
InChIKeyMGHVYMMAOHZAEM-UHFFFAOYSA-N
XLogP2.62
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.62
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-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid
CID 62255628
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
CID 106925308
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106924769
N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2-methylpropan-2-amine
CID 106924288
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butan-1-ol
CID 106923624
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pentanehydrazide
CID 106926298
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 103761124
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanehydrazide
CID 106926292
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782200
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 106924815

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid (CID 106925390) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CCCSc1nc(C)c(C)o1)C(=O)O.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is MGHVYMMAOHZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-5-14-13(4,11(16)17)7-6-8-19-12-15-9(2)10(3)18-12/h14H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 286.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 106925390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).