methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate

C22H27NO5 — CID 101162727

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(20(24)26-4)14-17-11-8-12-18(13-17)27-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m1/s1
InChIKeyBVTBTSTTXPCVFJ-LJQANCHMSA-N
MW385.46 g/mol
LogP3.87
Rot. Bonds7

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate (PubChem CID 101162727) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
PubChem CID101162727
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(20(24)26-4)14-17-11-8-12-18(13-17)27-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m1/s1
InChIKeyBVTBTSTTXPCVFJ-LJQANCHMSA-N
XLogP3.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
CID 170790987
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
methyl (2S)-3-[3-(4-bromophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69321340
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate (CID 101162727) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate is COC(=O)[C@@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate?
The InChIKey is BVTBTSTTXPCVFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(20(24)26-4)14-17-11-8-12-18(13-17)27-15-16-9-6-5-7-10-16/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 101162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).