tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate

C24H43NO5S — CID 25067782

IUPACtert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESCCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OC(C)(C)C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H43NO5S/c1-7-8-9-10-11-15-21(27)31-16-13-12-14-19(17-20(26)30-24(4,5)6)29-23(28)22(25)18(2)3/h12,14,18-19,22H,7-11,13,15-17,25H2,1-6H3/b14-12+/t19-,22+/m1/s1
InChIKeyOKZKKJLUWWQYES-HCZOABNBSA-N
MW457.68 g/mol
LogP5.18
Rot. Bonds15

About tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate

tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate (PubChem CID 25067782) has the molecular formula C24H43NO5S and a molecular weight of 457.68 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate
PubChem CID25067782
Molecular FormulaC24H43NO5S
Molecular Weight457.68 g/mol
Exact Mass457.29
IUPAC Nametert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESCCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OC(C)(C)C)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H43NO5S/c1-7-8-9-10-11-15-21(27)31-16-13-12-14-19(17-20(26)30-24(4,5)6)29-23(28)22(25)18(2)3/h12,14,18-19,22H,7-11,13,15-17,25H2,1-6H3/b14-12+/t19-,22+/m1/s1
InChIKeyOKZKKJLUWWQYES-HCZOABNBSA-N
XLogP5.18
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-aminodecanoate
CID 165357180
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406
tert-butyl (Z)-triacont-21-enoate
CID 132563275
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl octacosanoate
CID 174872722
tert-butyl 3-methyloctanoate
CID 118562795
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-hydroxy-7-octanoylsulfanylhept-4-enoate
CID 161137990
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 3,5-dimethyldodecanoate
CID 118536069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The IUPAC name of tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate (CID 25067782) is tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate is CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OC(C)(C)C)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The InChIKey is OKZKKJLUWWQYES-HCZOABNBSA-N. The full InChI is InChI=1S/C24H43NO5S/c1-7-8-9-10-11-15-21(27)31-16-13-12-14-19(17-20(26)30-24(4,5)6)29-23(28)22(25)18(2)3/h12,14,18-19,22H,7-11,13,15-17,25H2,1-6H3/b14-12+/t19-,22+/m1/s1.
What are the key properties of tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate has a molecular weight of 457.68 g/mol, XLogP of 5.18, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate is sourced from PubChem (CID 25067782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).