(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C37H51NO7Si — CID 66948606

IUPAC(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(CO[Si](C)(C)C(C)(C)C)C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H51NO7Si/c1-26(23-44-46(8,9)37(5,6)7)32(33(34(39)40)38-35(41)45-36(2,3)4)29-20-21-30(42-24-27-16-12-10-13-17-27)31(22-29)43-25-28-18-14-11-15-19-28/h10-22,26,32-33H,23-25H2,1-9H3,(H,38,41)(H,39,40)/t26?,32?,33-/m0/s1
InChIKeyJMBJDKKNTJUJPQ-HQQRBTGCSA-N
MW649.90 g/mol
LogP8.56
Rot. Bonds14

About (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 66948606) has the molecular formula C37H51NO7Si and a molecular weight of 649.90 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID66948606
Molecular FormulaC37H51NO7Si
Molecular Weight649.90 g/mol
Exact Mass649.34
IUPAC Name(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(CO[Si](C)(C)C(C)(C)C)C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H51NO7Si/c1-26(23-44-46(8,9)37(5,6)7)32(33(34(39)40)38-35(41)45-36(2,3)4)29-20-21-30(42-24-27-16-12-10-13-17-27)31(22-29)43-25-28-18-14-11-15-19-28/h10-22,26,32-33H,23-25H2,1-9H3,(H,38,41)(H,39,40)/t26?,32?,33-/m0/s1
InChIKeyJMBJDKKNTJUJPQ-HQQRBTGCSA-N
XLogP8.56
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
(2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 66950494
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 66948606) is (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(CO[Si](C)(C)C(C)(C)C)C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is JMBJDKKNTJUJPQ-HQQRBTGCSA-N. The full InChI is InChI=1S/C37H51NO7Si/c1-26(23-44-46(8,9)37(5,6)7)32(33(34(39)40)38-35(41)45-36(2,3)4)29-20-21-30(42-24-27-16-12-10-13-17-27)31(22-29)43-25-28-18-14-11-15-19-28/h10-22,26,32-33H,23-25H2,1-9H3,(H,38,41)(H,39,40)/t26?,32?,33-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 649.90 g/mol, XLogP of 8.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 66948606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).