3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid

C13H18N2O3S — CID 104907066

IUPAC3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S/c1-8-9(13(17)18)4-3-5-11(8)15-12(16)10(14)6-7-19-2/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPALDQCVFXVKWMP-SNVBAGLBSA-N
MW282.37 g/mol
LogP1.71
Rot. Bonds6

About 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid

3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid (PubChem CID 104907066) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
PubChem CID104907066
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S/c1-8-9(13(17)18)4-3-5-11(8)15-12(16)10(14)6-7-19-2/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPALDQCVFXVKWMP-SNVBAGLBSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid with MolForge

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Related Compounds

2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid (CID 104907066) is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid is CSCC[C@@H](N)C(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is PALDQCVFXVKWMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-9(13(17)18)4-3-5-11(8)15-12(16)10(14)6-7-19-2/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid has a molecular weight of 282.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 104907066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).