methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H27NO4 — CID 146163358

IUPACmethyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(20(24)26-4)15-18-12-10-17(11-13-18)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyPMCJATBMKBZWMW-IBGZPJMESA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds6

About methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 146163358) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID146163358
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(20(24)26-4)15-18-12-10-17(11-13-18)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyPMCJATBMKBZWMW-IBGZPJMESA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 146163358) is methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(Cc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PMCJATBMKBZWMW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(20(24)26-4)15-18-12-10-17(11-13-18)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 369.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 146163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).