ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate

C13H23NO2S — CID 126494805

IUPACethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
SMILESC=CCN(CC=C)[C@@H](CCSC)C(=O)OCC
InChIInChI=1S/C13H23NO2S/c1-5-9-14(10-6-2)12(8-11-17-4)13(15)16-7-3/h5-6,12H,1-2,7-11H2,3-4H3/t12-/m0/s1
InChIKeyBKWQTDONUYAVMB-LBPRGKRZSA-N
MW257.40 g/mol
LogP2.35
Rot. Bonds10

About ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate (PubChem CID 126494805) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
PubChem CID126494805
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Nameethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
SMILESC=CCN(CC=C)[C@@H](CCSC)C(=O)OCC
InChIInChI=1S/C13H23NO2S/c1-5-9-14(10-6-2)12(8-11-17-4)13(15)16-7-3/h5-6,12H,1-2,7-11H2,3-4H3/t12-/m0/s1
InChIKeyBKWQTDONUYAVMB-LBPRGKRZSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236
ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
CID 132820559
4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
CID 126500500
ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
CID 174685650
2-amino-4-methylsulfanyl-N,N-bis(prop-2-enyl)butanamide
CID 76892115
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
ethyl 2-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 115639047
ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
CID 11311676
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
ethyl 2-[bis(2-hydroxyethyl)amino]pentanoate
CID 83040661
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]pentanoate
CID 112661499

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate (CID 126494805) is ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate is C=CCN(CC=C)[C@@H](CCSC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is BKWQTDONUYAVMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-5-9-14(10-6-2)12(8-11-17-4)13(15)16-7-3/h5-6,12H,1-2,7-11H2,3-4H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 257.40 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 126494805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).