butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate

C13H23NO4S — CID 6420956

IUPACbutyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CCSC)C(=O)OCCCC
InChIInChI=1S/C13H23NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,14,16)
InChIKeyABBKVKLXQXUSKP-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.36
Rot. Bonds10

About butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate

butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 6420956) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebutyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
PubChem CID6420956
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namebutyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CCSC)C(=O)OCCCC
InChIInChI=1S/C13H23NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,14,16)
InChIKeyABBKVKLXQXUSKP-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441

Frequently Asked Questions

What is the IUPAC name of butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate (CID 6420956) is butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)NC(CCSC)C(=O)OCCCC.
What is the InChIKey of butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is ABBKVKLXQXUSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h5,11H,2,4,6-10H2,1,3H3,(H,14,16).
What are the key properties of butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate?
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 289.40 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 6420956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).