(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C30H45NO5Si — CID 173250910

IUPAC(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)C(C)(C)[SiH2]O[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-21(2)30(6,7)37-36-26(20-24(27(32)33)18-22-14-10-8-11-15-22)25(19-23-16-12-9-13-17-23)31-28(34)35-29(3,4)5/h8-17,21,24-26H,18-20,37H2,1-7H3,(H,31,34)(H,32,33)/t24-,25+,26+/m1/s1
InChIKeyQDPGUXSIJACKCA-ZNZIZOMTSA-N
MW527.78 g/mol
LogP5.78
Rot. Bonds13

About (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 173250910) has the molecular formula C30H45NO5Si and a molecular weight of 527.78 g/mol. Its IUPAC name is (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID173250910
Molecular FormulaC30H45NO5Si
Molecular Weight527.78 g/mol
Exact Mass527.31
IUPAC Name(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)C(C)(C)[SiH2]O[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-21(2)30(6,7)37-36-26(20-24(27(32)33)18-22-14-10-8-11-15-22)25(19-23-16-12-9-13-17-23)31-28(34)35-29(3,4)5/h8-17,21,24-26H,18-20,37H2,1-7H3,(H,31,34)(H,32,33)/t24-,25+,26+/m1/s1
InChIKeyQDPGUXSIJACKCA-ZNZIZOMTSA-N
XLogP5.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid
CID 173252816
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
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
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
CID 54130199
6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 158265138
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 173250910) is (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)C(C)(C)[SiH2]O[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is QDPGUXSIJACKCA-ZNZIZOMTSA-N. The full InChI is InChI=1S/C30H45NO5Si/c1-21(2)30(6,7)37-36-26(20-24(27(32)33)18-22-14-10-8-11-15-22)25(19-23-16-12-9-13-17-23)31-28(34)35-29(3,4)5/h8-17,21,24-26H,18-20,37H2,1-7H3,(H,31,34)(H,32,33)/t24-,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 527.78 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 173250910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).