tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate

C23H37NO5S — CID 11102230

IUPACtert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccccc1[C@@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/C23H37NO5S/c1-14(2)18(25)19(20(26)29-23(7,8)9)30(28)17-13-11-10-12-16(17)15(3)24-21(27)22(4,5)6/h10-15,18-19,25H,1-9H3,(H,24,27)/t15-,18+,19+,30-/m1/s1
InChIKeyHKPJBWYBQUAGTH-YXVPMFRYSA-N
MW439.62 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate

tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate (PubChem CID 11102230) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate
PubChem CID11102230
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Nametert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccccc1[C@@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/C23H37NO5S/c1-14(2)18(25)19(20(26)29-23(7,8)9)30(28)17-13-11-10-12-16(17)15(3)24-21(27)22(4,5)6/h10-15,18-19,25H,1-9H3,(H,24,27)/t15-,18+,19+,30-/m1/s1
InChIKeyHKPJBWYBQUAGTH-YXVPMFRYSA-N
XLogP3.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate with MolForge

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Related Compounds

N-[(1R)-1-[2-[(S)-(3,3-dimethyl-2-oxobutyl)sulfinyl]phenyl]ethyl]-2,2-dimethylpropanamide
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CID 4252554
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
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tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
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tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
2,2-dimethyl-N-[(1R)-1-[2-(2-oxopropylsulfonyl)phenyl]ethyl]propanamide
CID 10860357
2-amino-N-[1-(2-methoxyphenyl)ethyl]-2-phenylpropanamide
CID 120586910
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate (CID 11102230) is tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate is CC(C)[C@H](O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccccc1[C@@H](C)NC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate?
The InChIKey is HKPJBWYBQUAGTH-YXVPMFRYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-14(2)18(25)19(20(26)29-23(7,8)9)30(28)17-13-11-10-12-16(17)15(3)24-21(27)22(4,5)6/h10-15,18-19,25H,1-9H3,(H,24,27)/t15-,18+,19+,30-/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate?
tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate has a molecular weight of 439.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(S)-[2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfinyl]-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11102230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).