methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate

C26H34N2O7 — CID 68725930

IUPACmethyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7/c1-25(2,3)35-24(32)27-19(22(30)28-26(4,5)23(31)33-6)14-18-12-13-21(20(29)15-18)34-16-17-10-8-7-9-11-17/h7-13,15,19,29H,14,16H2,1-6H3,(H,27,32)(H,28,30)/t19-/m0/s1
InChIKeyDVFXUUWQBDWNRM-IBGZPJMESA-N
MW486.57 g/mol
LogP3.47
Rot. Bonds9

About methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate (PubChem CID 68725930) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate
PubChem CID68725930
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Namemethyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7/c1-25(2,3)35-24(32)27-19(22(30)28-26(4,5)23(31)33-6)14-18-12-13-21(20(29)15-18)34-16-17-10-8-7-9-11-17/h7-13,15,19,29H,14,16H2,1-6H3,(H,27,32)(H,28,30)/t19-/m0/s1
InChIKeyDVFXUUWQBDWNRM-IBGZPJMESA-N
XLogP3.47
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 175897741
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
CID 68726942
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate (CID 68725930) is methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate?
The InChIKey is DVFXUUWQBDWNRM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N2O7/c1-25(2,3)35-24(32)27-19(22(30)28-26(4,5)23(31)33-6)14-18-12-13-21(20(29)15-18)34-16-17-10-8-7-9-11-17/h7-13,15,19,29H,14,16H2,1-6H3,(H,27,32)(H,28,30)/t19-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 68725930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).