(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid

C14H19NO5S — CID 107834893

IUPAC(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
SMILESCCOc1ccc(SCC(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-20-10-3-5-11(6-4-10)21-9-13(17)15-8-7-12(16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyPIYHNUFGQDWOBU-LBPRGKRZSA-N
MW313.38 g/mol
LogP1.13
Rot. Bonds9

About (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid (PubChem CID 107834893) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
PubChem CID107834893
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
SMILESCCOc1ccc(SCC(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-20-10-3-5-11(6-4-10)21-9-13(17)15-8-7-12(16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyPIYHNUFGQDWOBU-LBPRGKRZSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-hydroxybutanoic acid
CID 107834053
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62674964
2-(4-ethoxyphenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 55376080
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
2-(4-ethoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 85007833
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 63298611
4-chloro-N-[2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 34998826
2-(4-ethoxyphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530215
N-(2-amino-2-ethylbutyl)-2-(4-ethoxyphenyl)sulfanylacetamide;hydrochloride
CID 119641427
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 66170023
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid (CID 107834893) is (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid is CCOc1ccc(SCC(=O)NCC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid?
The InChIKey is PIYHNUFGQDWOBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-20-10-3-5-11(6-4-10)21-9-13(17)15-8-7-12(16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).