(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

C37H51NO6Si — CID 173251083

IUPAC(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
SMILESC[SiH](C)OC(Cc1ccc(OCc2ccccc2)cc1)(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C37H51NO6Si/c1-35(2,3)31(32(23-27-15-11-9-12-16-27)38-34(41)43-36(4,5)6)25-37(33(39)40,44-45(7)8)24-28-19-21-30(22-20-28)42-26-29-17-13-10-14-18-29/h9-22,31-32,45H,23-26H2,1-8H3,(H,38,41)(H,39,40)/t31-,32+,37?/m1/s1
InChIKeyATKPCISKVNVBAV-OBVAKNCFSA-N
MW633.90 g/mol
LogP7.82
Rot. Bonds14

About (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (PubChem CID 173251083) has the molecular formula C37H51NO6Si and a molecular weight of 633.90 g/mol. Its IUPAC name is (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
PubChem CID173251083
Molecular FormulaC37H51NO6Si
Molecular Weight633.90 g/mol
Exact Mass633.35
IUPAC Name(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
SMILESC[SiH](C)OC(Cc1ccc(OCc2ccccc2)cc1)(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C37H51NO6Si/c1-35(2,3)31(32(23-27-15-11-9-12-16-27)38-34(41)43-36(4,5)6)25-37(33(39)40,44-45(7)8)24-28-19-21-30(22-20-28)42-26-29-17-13-10-14-18-29/h9-22,31-32,45H,23-26H2,1-8H3,(H,38,41)(H,39,40)/t31-,32+,37?/m1/s1
InChIKeyATKPCISKVNVBAV-OBVAKNCFSA-N
XLogP7.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.90
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708

Frequently Asked Questions

What is the IUPAC name of (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The IUPAC name of (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (CID 173251083) is (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is C[SiH](C)OC(Cc1ccc(OCc2ccccc2)cc1)(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The InChIKey is ATKPCISKVNVBAV-OBVAKNCFSA-N. The full InChI is InChI=1S/C37H51NO6Si/c1-35(2,3)31(32(23-27-15-11-9-12-16-27)38-34(41)43-36(4,5)6)25-37(33(39)40,44-45(7)8)24-28-19-21-30(22-20-28)42-26-29-17-13-10-14-18-29/h9-22,31-32,45H,23-26H2,1-8H3,(H,38,41)(H,39,40)/t31-,32+,37?/m1/s1.
What are the key properties of (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid has a molecular weight of 633.90 g/mol, XLogP of 7.82, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 173251083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).