benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate

C26H35N3O5 — CID 18988027

IUPACbenzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)29(5)17-16-28(4)24(31)27-22(18-20-12-8-6-9-13-20)23(30)33-19-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3,(H,27,31)
InChIKeyZHYIQCJSEPMTOL-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.85
Rot. Bonds9

About benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate

benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate (PubChem CID 18988027) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
PubChem CID18988027
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namebenzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)29(5)17-16-28(4)24(31)27-22(18-20-12-8-6-9-13-20)23(30)33-19-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3,(H,27,31)
InChIKeyZHYIQCJSEPMTOL-UHFFFAOYSA-N
XLogP3.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
CID 163823018
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 59217779
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate (CID 18988027) is benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is ZHYIQCJSEPMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)29(5)17-16-28(4)24(31)27-22(18-20-12-8-6-9-13-20)23(30)33-19-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3,(H,27,31).
What are the key properties of benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate?
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 469.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18988027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).