ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate

C31H50N2O6S — CID 158738874

IUPACethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate
SMILESCCCCC/C(C)=C(/NC=O)C(=O)OCC.CCCCCC(C)(SCc1ccccc1)C(NC=O)C(=O)OCC
InChIInChI=1S/C19H29NO3S.C12H21NO3/c1-4-6-10-13-19(3,17(20-15-21)18(22)23-5-2)24-14-16-11-8-7-9-12-16;1-4-6-7-8-10(3)11(13-9-14)12(15)16-5-2/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3,(H,20,21);9H,4-8H2,1-3H3,(H,13,14)/b;11-10+
InChIKeyIMAKSYZCXJZKPK-AZQMUMGESA-N
MW578.82 g/mol
LogP6.09
Rot. Bonds20

About ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate

ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate (PubChem CID 158738874) has the molecular formula C31H50N2O6S and a molecular weight of 578.82 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate
PubChem CID158738874
Molecular FormulaC31H50N2O6S
Molecular Weight578.82 g/mol
Exact Mass578.34
IUPAC Nameethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate
SMILESCCCCC/C(C)=C(/NC=O)C(=O)OCC.CCCCCC(C)(SCc1ccccc1)C(NC=O)C(=O)OCC
InChIInChI=1S/C19H29NO3S.C12H21NO3/c1-4-6-10-13-19(3,17(20-15-21)18(22)23-5-2)24-14-16-11-8-7-9-12-16;1-4-6-7-8-10(3)11(13-9-14)12(15)16-5-2/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3,(H,20,21);9H,4-8H2,1-3H3,(H,13,14)/b;11-10+
InChIKeyIMAKSYZCXJZKPK-AZQMUMGESA-N
XLogP6.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-formamido-3-methyloct-2-enoic acid
CID 73413520
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
ethyl 3-bromo-2-formamido-3-phenylprop-2-enoate
CID 86631799
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
benzyl 3-ethyl-2-formamidopent-2-enoate
CID 71389094
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate
CID 57287657
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
ethyl 2-benzylidenedecanoate
CID 70212022
N-[(2S)-3-oxo-1-phenylheptan-2-yl]formamide
CID 89181328
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
N-phenylmethoxyhexanamide
CID 60717350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate (CID 158738874) is ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate is CCCCC/C(C)=C(/NC=O)C(=O)OCC.CCCCCC(C)(SCc1ccccc1)C(NC=O)C(=O)OCC.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate?
The InChIKey is IMAKSYZCXJZKPK-AZQMUMGESA-N. The full InChI is InChI=1S/C19H29NO3S.C12H21NO3/c1-4-6-10-13-19(3,17(20-15-21)18(22)23-5-2)24-14-16-11-8-7-9-12-16;1-4-6-7-8-10(3)11(13-9-14)12(15)16-5-2/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3,(H,20,21);9H,4-8H2,1-3H3,(H,13,14)/b;11-10+.
What are the key properties of ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate?
ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate has a molecular weight of 578.82 g/mol, XLogP of 6.09, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-formamido-3-methyloctanoate;ethyl (E)-2-formamido-3-methyloct-2-enoate is sourced from PubChem (CID 158738874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).