benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C25H33N3O5 — CID 156803608

IUPACbenzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCN(C)CC(=O)N(C)c1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-22(23(30)32-17-18-11-8-7-9-12-18)19-13-10-14-20(15-19)28(6)21(29)16-27(4)5/h7-15,22H,16-17H2,1-6H3,(H,26,31)/t22-/m0/s1
InChIKeyVHFPXBFRAFYAJH-QFIPXVFZSA-N
MW455.56 g/mol
LogP3.52
Rot. Bonds8

About benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 156803608) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID156803608
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namebenzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCN(C)CC(=O)N(C)c1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-22(23(30)32-17-18-11-8-7-9-12-18)19-13-10-14-20(15-19)28(6)21(29)16-27(4)5/h7-15,22H,16-17H2,1-6H3,(H,26,31)/t22-/m0/s1
InChIKeyVHFPXBFRAFYAJH-QFIPXVFZSA-N
XLogP3.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175205249
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175199677
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 123613469
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 156803608) is benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CN(C)CC(=O)N(C)c1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is VHFPXBFRAFYAJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-22(23(30)32-17-18-11-8-7-9-12-18)19-13-10-14-20(15-19)28(6)21(29)16-27(4)5/h7-15,22H,16-17H2,1-6H3,(H,26,31)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 455.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 156803608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).