(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

C14H19NO4S — CID 107822367

IUPAC(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C)c(SCC(=O)N[C@@H](CCO)C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-9-3-4-10(2)12(7-9)20-8-13(17)15-11(5-6-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyIREYCWMRZSEWTR-NSHDSACASA-N
MW297.38 g/mol
LogP1.35
Rot. Bonds7

About (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822367) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822367
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C)c(SCC(=O)N[C@@H](CCO)C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-9-3-4-10(2)12(7-9)20-8-13(17)15-11(5-6-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyIREYCWMRZSEWTR-NSHDSACASA-N
XLogP1.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725594
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (CID 107822367) is (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is Cc1ccc(C)c(SCC(=O)N[C@@H](CCO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is IREYCWMRZSEWTR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-3-4-10(2)12(7-9)20-8-13(17)15-11(5-6-16)14(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).