(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate

C21H34N4O4S — CID 10993855

IUPAC(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
SMILESCOc1ccc(COC(=O)[C@@H](CCN=[N+]=[N-])[C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C21H34N4O4S/c1-15(2)13-19(24-30(27)21(3,4)5)18(11-12-23-25-22)20(26)29-14-16-7-9-17(28-6)10-8-16/h7-10,15,18-19,24H,11-14H2,1-6H3/t18-,19+,30+/m0/s1
InChIKeyYTQLDJRKDFPHPX-AEGCXBDNSA-N
MW438.59 g/mol
LogP4.52
Rot. Bonds12

About (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate

(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate (PubChem CID 10993855) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
PubChem CID10993855
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
SMILESCOc1ccc(COC(=O)[C@@H](CCN=[N+]=[N-])[C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C21H34N4O4S/c1-15(2)13-19(24-30(27)21(3,4)5)18(11-12-23-25-22)20(26)29-14-16-7-9-17(28-6)10-8-16/h7-10,15,18-19,24H,11-14H2,1-6H3/t18-,19+,30+/m0/s1
InChIKeyYTQLDJRKDFPHPX-AEGCXBDNSA-N
XLogP4.52
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate
CID 102405348
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 156873153
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate (CID 10993855) is (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate is COc1ccc(COC(=O)[C@@H](CCN=[N+]=[N-])[C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The InChIKey is YTQLDJRKDFPHPX-AEGCXBDNSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-15(2)13-19(24-30(27)21(3,4)5)18(11-12-23-25-22)20(26)29-14-16-7-9-17(28-6)10-8-16/h7-10,15,18-19,24H,11-14H2,1-6H3/t18-,19+,30+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate has a molecular weight of 438.59 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate is sourced from PubChem (CID 10993855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).