methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO4 — CID 10565656

IUPACmethyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-11-13(14(18)20-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m1/s1
InChIKeyJKCRTTSMRYSWOM-CYBMUJFWSA-N
MW293.36 g/mol
LogP2.54
Rot. Bonds5

About methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10565656) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10565656
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-11-13(14(18)20-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m1/s1
InChIKeyJKCRTTSMRYSWOM-CYBMUJFWSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
CID 67723686
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
CID 131713324

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10565656) is methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](CNC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JKCRTTSMRYSWOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-11-13(14(18)20-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10565656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).