ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C15H21NO4S — CID 35526508

IUPACethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C15H21NO4S/c1-4-20-15(18)12(9-10-21-3)16-14(17)11-7-5-6-8-13(11)19-2/h5-8,12H,4,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyGCBCSDNADNJJCB-LBPRGKRZSA-N
MW311.40 g/mol
LogP2.11
Rot. Bonds8

About ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 35526508) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID35526508
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C15H21NO4S/c1-4-20-15(18)12(9-10-21-3)16-14(17)11-7-5-6-8-13(11)19-2/h5-8,12H,4,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyGCBCSDNADNJJCB-LBPRGKRZSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982703
(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982696
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982678
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 35526508) is ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC.
What is the InChIKey of ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is GCBCSDNADNJJCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-20-15(18)12(9-10-21-3)16-14(17)11-7-5-6-8-13(11)19-2/h5-8,12H,4,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 311.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 35526508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).