(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C36H54N2O10 — CID 158073072

IUPAC(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOc1ccc(C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.COc1ccccc1C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/2C18H27NO5/c1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-8-10-13(23-7)11-9-12;1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-10-8-9-11-13(12)23-7/h2*8-11,14H,1-7H3,(H,20,21)/t2*14-/m11/s1
InChIKeyFMASUYDCRHAGEX-RPERETBRSA-N
MW674.83 g/mol
LogP6.59
Rot. Bonds10

About (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 158073072) has the molecular formula C36H54N2O10 and a molecular weight of 674.83 g/mol. Its IUPAC name is (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID158073072
Molecular FormulaC36H54N2O10
Molecular Weight674.83 g/mol
Exact Mass674.38
IUPAC Name(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOc1ccc(C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.COc1ccccc1C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/2C18H27NO5/c1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-8-10-13(23-7)11-9-12;1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-10-8-9-11-13(12)23-7/h2*8-11,14H,1-7H3,(H,20,21)/t2*14-/m11/s1
InChIKeyFMASUYDCRHAGEX-RPERETBRSA-N
XLogP6.59
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 176659751
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 123401261
(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 10922862
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367
1-methoxy-2-[[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]-diphenylmethyl]benzene
CID 123600060
2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534930

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 158073072) is (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is COc1ccc(C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.COc1ccccc1C(C)(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is FMASUYDCRHAGEX-RPERETBRSA-N. The full InChI is InChI=1S/2C18H27NO5/c1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-8-10-13(23-7)11-9-12;1-17(2,3)24-16(22)19(6)14(15(20)21)18(4,5)12-10-8-9-11-13(12)23-7/h2*8-11,14H,1-7H3,(H,20,21)/t2*14-/m11/s1.
What are the key properties of (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 674.83 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 158073072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).