methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate

C21H26N2O6S — CID 10972119

IUPACmethyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C21H26N2O6S/c1-21(2,26)18(23-30(27,28)16-12-8-5-9-13-16)19(24)22-17(20(25)29-3)14-15-10-6-4-7-11-15/h4-13,17-18,23,26H,14H2,1-3H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyVUAYSYSUFNXSDG-ROUUACIJSA-N
MW434.51 g/mol
LogP1.00
Rot. Bonds9

About methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 10972119) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID10972119
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C21H26N2O6S/c1-21(2,26)18(23-30(27,28)16-12-8-5-9-13-16)19(24)22-17(20(25)29-3)14-15-10-6-4-7-11-15/h4-13,17-18,23,26H,14H2,1-3H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyVUAYSYSUFNXSDG-ROUUACIJSA-N
XLogP1.00
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55936701
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate
CID 45076880
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 10972119) is methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)c1ccccc1)C(C)(C)O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is VUAYSYSUFNXSDG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-21(2,26)18(23-30(27,28)16-12-8-5-9-13-16)19(24)22-17(20(25)29-3)14-15-10-6-4-7-11-15/h4-13,17-18,23,26H,14H2,1-3H3,(H,22,24)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 434.51 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10972119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).