ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate

C16H19NO3S — CID 174743272

IUPACethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESC#Cc1ccc(C(=O)NC(CCSC)C(=O)OCC)cc1
InChIInChI=1S/C16H19NO3S/c1-4-12-6-8-13(9-7-12)15(18)17-14(10-11-21-3)16(19)20-5-2/h1,6-9,14H,5,10-11H2,2-3H3,(H,17,18)
InChIKeyJYNBEYMVRPQMPG-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate

ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 174743272) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID174743272
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESC#Cc1ccc(C(=O)NC(CCSC)C(=O)OCC)cc1
InChIInChI=1S/C16H19NO3S/c1-4-12-6-8-13(9-7-12)15(18)17-14(10-11-21-3)16(19)20-5-2/h1,6-9,14H,5,10-11H2,2-3H3,(H,17,18)
InChIKeyJYNBEYMVRPQMPG-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
(3,3-dimethyl-2-oxobutyl) (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2106844
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 174743272) is ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate is C#Cc1ccc(C(=O)NC(CCSC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JYNBEYMVRPQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-12-6-8-13(9-7-12)15(18)17-14(10-11-21-3)16(19)20-5-2/h1,6-9,14H,5,10-11H2,2-3H3,(H,17,18).
What are the key properties of ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate?
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 305.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 174743272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).