methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate

C30H34N2O7 — CID 139721379

IUPACmethyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1O
InChIInChI=1S/C30H34N2O7/c1-30(2,3)39-29(36)31-18-21-10-12-22(13-11-21)19-38-23-14-15-24(26(33)17-23)27(34)32-25(28(35)37-4)16-20-8-6-5-7-9-20/h5-15,17,25,33H,16,18-19H2,1-4H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyGNSTXSUGLCKRBF-VWLOTQADSA-N
MW534.61 g/mol
LogP4.51
Rot. Bonds10

About methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 139721379) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
PubChem CID139721379
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Namemethyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1O
InChIInChI=1S/C30H34N2O7/c1-30(2,3)39-29(36)31-18-21-10-12-22(13-11-21)19-38-23-14-15-24(26(33)17-23)27(34)32-25(28(35)37-4)16-20-8-6-5-7-9-20/h5-15,17,25,33H,16,18-19H2,1-4H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyGNSTXSUGLCKRBF-VWLOTQADSA-N
XLogP4.51
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 139721321
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate (CID 139721379) is methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1O.
What is the InChIKey of methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is GNSTXSUGLCKRBF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-30(2,3)39-29(36)31-18-21-10-12-22(13-11-21)19-38-23-14-15-24(26(33)17-23)27(34)32-25(28(35)37-4)16-20-8-6-5-7-9-20/h5-15,17,25,33H,16,18-19H2,1-4H3,(H,31,36)(H,32,34)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 534.61 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 139721379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).