ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate

C20H32N2O5 — CID 175456215

IUPACethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)CC(O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-6-26-18(24)14-22(12-16-10-8-7-9-11-16)13-17(23)15(2)21-19(25)27-20(3,4)5/h7-11,15,17,23H,6,12-14H2,1-5H3,(H,21,25)
InChIKeyBJCOHRDWKBPELD-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.33
Rot. Bonds9

About ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate

ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate (PubChem CID 175456215) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
PubChem CID175456215
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nameethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)CC(O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-6-26-18(24)14-22(12-16-10-8-7-9-11-16)13-17(23)15(2)21-19(25)27-20(3,4)5/h7-11,15,17,23H,6,12-14H2,1-5H3,(H,21,25)
InChIKeyBJCOHRDWKBPELD-UHFFFAOYSA-N
XLogP2.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
CID 163246300
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate (CID 175456215) is ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)CC(O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The InChIKey is BJCOHRDWKBPELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-6-26-18(24)14-22(12-16-10-8-7-9-11-16)13-17(23)15(2)21-19(25)27-20(3,4)5/h7-11,15,17,23H,6,12-14H2,1-5H3,(H,21,25).
What are the key properties of ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate has a molecular weight of 380.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate is sourced from PubChem (CID 175456215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).