2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid

C13H18N2O3S — CID 62535735

IUPAC2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
SMILESCSCC[C@H](N)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-19-7-6-10(14)13(18)15-11-5-3-2-4-9(11)8-12(16)17/h2-5,10H,6-8,14H2,1H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyXHSISASCAMMNMF-JTQLQIEISA-N
MW282.37 g/mol
LogP1.33
Rot. Bonds7

About 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid

2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid (PubChem CID 62535735) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
PubChem CID62535735
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
SMILESCSCC[C@H](N)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-19-7-6-10(14)13(18)15-11-5-3-2-4-9(11)8-12(16)17/h2-5,10H,6-8,14H2,1H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyXHSISASCAMMNMF-JTQLQIEISA-N
XLogP1.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154912746
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
CID 62536880
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 61274381

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid (CID 62535735) is 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid is CSCC[C@H](N)C(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The InChIKey is XHSISASCAMMNMF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19-7-6-10(14)13(18)15-11-5-3-2-4-9(11)8-12(16)17/h2-5,10H,6-8,14H2,1H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid has a molecular weight of 282.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 62535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).