benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C22H27NO5 — CID 13384474

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)
InChIKeyGPPPVJZIRFVEMC-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.84
Rot. Bonds8

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 13384474) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
PubChem CID13384474
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)
InChIKeyGPPPVJZIRFVEMC-UHFFFAOYSA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 13384474) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The InChIKey is GPPPVJZIRFVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 385.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 13384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).