methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate

C26H36N2O7 — CID 154974090

IUPACmethyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)NC[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O7/c1-26(2,3)35-25(31)28-20(16-29)15-27-21(24(30)33-5)13-19-11-12-22(32-4)23(14-19)34-17-18-9-7-6-8-10-18/h6-12,14,20-21,27,29H,13,15-17H2,1-5H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyMXBQKSVAIBSNNQ-RTWAWAEBSA-N
MW488.58 g/mol
LogP2.83
Rot. Bonds12

About methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate (PubChem CID 154974090) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
PubChem CID154974090
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Namemethyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)NC[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O7/c1-26(2,3)35-25(31)28-20(16-29)15-27-21(24(30)33-5)13-19-11-12-22(32-4)23(14-19)34-17-18-9-7-6-8-10-18/h6-12,14,20-21,27,29H,13,15-17H2,1-5H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyMXBQKSVAIBSNNQ-RTWAWAEBSA-N
XLogP2.83
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 74070944
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
CID 59336735
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate (CID 154974090) is methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)NC[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate?
The InChIKey is MXBQKSVAIBSNNQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-26(2,3)35-25(31)28-20(16-29)15-27-21(24(30)33-5)13-19-11-12-22(32-4)23(14-19)34-17-18-9-7-6-8-10-18/h6-12,14,20-21,27,29H,13,15-17H2,1-5H3,(H,28,31)/t20-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate has a molecular weight of 488.58 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 154974090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).