methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C18H26N2O5 — CID 59710144

IUPACmethyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(19-17(23)25-18(2,3)4)16(22)20(12-15(21)24-5)11-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyYOOAAMCZQAURMF-ZDUSSCGKSA-N
MW350.42 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 59710144) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID59710144
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(19-17(23)25-18(2,3)4)16(22)20(12-15(21)24-5)11-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyYOOAAMCZQAURMF-ZDUSSCGKSA-N
XLogP2.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
CID 73195489
tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 161285819
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 59710144) is methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is YOOAAMCZQAURMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-13(19-17(23)25-18(2,3)4)16(22)20(12-15(21)24-5)11-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,19,23)/t13-/m0/s1.
What are the key properties of methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 350.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 59710144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).