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

C14H19NO5S — CID 124673062

IUPAC2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid
SMILESCSCC[C@H](N)C(=O)OCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-21-7-6-12(15)14(18)20-8-10-2-4-11(5-3-10)19-9-13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyCKMRGFLIXULMTP-LBPRGKRZSA-N
MW313.38 g/mol
LogP1.27
Rot. Bonds9

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

2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid (PubChem CID 124673062) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid
PubChem CID124673062
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid
SMILESCSCC[C@H](N)C(=O)OCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-21-7-6-12(15)14(18)20-8-10-2-4-11(5-3-10)19-9-13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyCKMRGFLIXULMTP-LBPRGKRZSA-N
XLogP1.27
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid (CID 124673062) is 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid is CSCC[C@H](N)C(=O)OCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid?
The InChIKey is CKMRGFLIXULMTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-21-7-6-12(15)14(18)20-8-10-2-4-11(5-3-10)19-9-13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid?
2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 124673062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).