(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C14H19NO5S — CID 2190462

IUPAC(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5S/c1-19-11-5-4-9(8-12(11)20-2)13(16)15-10(14(17)18)6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCQRHVMIOQLYZOA-JTQLQIEISA-N
MW313.38 g/mol
LogP1.64
Rot. Bonds8

About (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2190462) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2190462
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5S/c1-19-11-5-4-9(8-12(11)20-2)13(16)15-10(14(17)18)6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCQRHVMIOQLYZOA-JTQLQIEISA-N
XLogP1.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 2190462) is (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CQRHVMIOQLYZOA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-11-5-4-9(8-12(11)20-2)13(16)15-10(14(17)18)6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2190462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).