methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate

C19H29NO6S — CID 67723686

IUPACmethyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-18(2,3)26-17(22)20-13-19(4,5)27(23,24)15(16(21)25-6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,20,22)
InChIKeyWGDIDSLEOSDPBW-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.49
Rot. Bonds7

About methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate

methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate (PubChem CID 67723686) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
PubChem CID67723686
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Namemethyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO6S/c1-18(2,3)26-17(22)20-13-19(4,5)27(23,24)15(16(21)25-6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,20,22)
InChIKeyWGDIDSLEOSDPBW-UHFFFAOYSA-N
XLogP2.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[(2R,3S)-3-benzyl-2-carbamoyl-2,4-dimethoxybutyl]carbamate
CID 139831127
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166060836
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
CID 131713324
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate (CID 67723686) is methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate?
The InChIKey is WGDIDSLEOSDPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-18(2,3)26-17(22)20-13-19(4,5)27(23,24)15(16(21)25-6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,20,22).
What are the key properties of methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate?
methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate has a molecular weight of 399.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate is sourced from PubChem (CID 67723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).