(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C13H17NO4S — CID 2497560

IUPAC(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyMNBUNUWZMJHWFD-LLVKDONJSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds7

About (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2497560) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2497560
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyMNBUNUWZMJHWFD-LLVKDONJSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 24738018
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7341093

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 2497560) is (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)N[C@H](CCSC)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MNBUNUWZMJHWFD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2497560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).