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

C14H19NO3S — CID 104906144

IUPAC(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-10-6-4-5-7-11(10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyPZUBFFMKYCOSJP-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds7

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

(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906144) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104906144
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-10-6-4-5-7-11(10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyPZUBFFMKYCOSJP-GFCCVEGCSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104906144) is (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CCc1ccccc1C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PZUBFFMKYCOSJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-10-6-4-5-7-11(10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).