(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate

C24H33NO4S — CID 101209671

IUPAC(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
SMILESCC[C@@H](NS(=O)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H33NO4S/c1-6-22(25-30(27)24(2,3)4)21(16-18-10-8-7-9-11-18)23(26)29-17-19-12-14-20(28-5)15-13-19/h7-15,21-22,25H,6,16-17H2,1-5H3/t21-,22+,30?/m0/s1
InChIKeyVQRGKPUFBHBGQS-FINJQHJWSA-N
MW431.60 g/mol
LogP4.43
Rot. Bonds10

About (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate

(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate (PubChem CID 101209671) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
PubChem CID101209671
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
SMILESCC[C@@H](NS(=O)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H33NO4S/c1-6-22(25-30(27)24(2,3)4)21(16-18-10-8-7-9-11-18)23(26)29-17-19-12-14-20(28-5)15-13-19/h7-15,21-22,25H,6,16-17H2,1-5H3/t21-,22+,30?/m0/s1
InChIKeyVQRGKPUFBHBGQS-FINJQHJWSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(methanesulfonamido)-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 71452974
(2S)-2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71451146
methyl (2S)-2-(methanesulfonamido)-3-[4-(2-phenylethoxy)phenyl]propanoate
CID 71461879
4-Benzyloxy-n-methanesulfonyl-phenylalanine-methylester
CID 54185618
methyl (2R)-2-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 146168587
Ethyl 3-(tert-butylsulfinylamino)-3-[2-(difluoromethoxy)phenyl]propanoate
CID 118141818
Methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate
CID 123692474
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate
CID 140747320
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate
CID 142472171
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 154643343

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate (CID 101209671) is (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate is CC[C@@H](NS(=O)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate?
The InChIKey is VQRGKPUFBHBGQS-FINJQHJWSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-6-22(25-30(27)24(2,3)4)21(16-18-10-8-7-9-11-18)23(26)29-17-19-12-14-20(28-5)15-13-19/h7-15,21-22,25H,6,16-17H2,1-5H3/t21-,22+,30?/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate?
(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate has a molecular weight of 431.60 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate is sourced from PubChem (CID 101209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).