4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid

C24H39NO5S — CID 87994097

IUPAC4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
SMILESCSCC[C@H](NCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)C(=O)O
InChIInChI=1S/C24H39NO5S/c1-23(2,3)17-13-15(14-18(20(17)26)24(4,5)6)12-16(21(27)28)8-10-25-19(22(29)30)9-11-31-7/h13-14,16,19,25-26H,8-12H2,1-7H3,(H,27,28)(H,29,30)/t16?,19-/m0/s1
InChIKeySHAYOTZRRAQEEL-CVMIBEPCSA-N
MW453.65 g/mol
LogP4.42
Rot. Bonds11

About 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid

4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 87994097) has the molecular formula C24H39NO5S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
PubChem CID87994097
Molecular FormulaC24H39NO5S
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Name4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
SMILESCSCC[C@H](NCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)C(=O)O
InChIInChI=1S/C24H39NO5S/c1-23(2,3)17-13-15(14-18(20(17)26)24(4,5)6)12-16(21(27)28)8-10-25-19(22(29)30)9-11-31-7/h13-14,16,19,25-26H,8-12H2,1-7H3,(H,27,28)(H,29,30)/t16?,19-/m0/s1
InChIKeySHAYOTZRRAQEEL-CVMIBEPCSA-N
XLogP4.42
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid with MolForge

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Related Compounds

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 158297139
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
CID 71501963
CID 71501963
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11135572
(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 102536302
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid (CID 87994097) is 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid is CSCC[C@H](NCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The InChIKey is SHAYOTZRRAQEEL-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H39NO5S/c1-23(2,3)17-13-15(14-18(20(17)26)24(4,5)6)12-16(21(27)28)8-10-25-19(22(29)30)9-11-31-7/h13-14,16,19,25-26H,8-12H2,1-7H3,(H,27,28)(H,29,30)/t16?,19-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 453.65 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 87994097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).