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

C13H16NO4S- — CID 2451199

IUPAC(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyDHVHARWVSABRLB-JTQLQIEISA-M
MW282.34 g/mol
LogP0.30
Rot. Bonds7

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

(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2451199) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2451199
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyDHVHARWVSABRLB-JTQLQIEISA-M
XLogP0.30
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
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-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982696
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 2451199) is (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DHVHARWVSABRLB-JTQLQIEISA-M. The full InChI is InChI=1S/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 282.34 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2451199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).