(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C23H39NO5Si — CID 70057588

IUPAC(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)[C@H](CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO5Si/c1-22(2,3)28-21(27)17(14-16-12-10-9-11-13-16)19(15-18(24)20(25)26)29-30(7,8)23(4,5)6/h9-13,17-19H,14-15,24H2,1-8H3,(H,25,26)/t17-,18?,19-/m0/s1
InChIKeyHODDYINECHOYET-JVUMBYKBSA-N
MW437.65 g/mol
LogP4.38
Rot. Bonds9

About (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 70057588) has the molecular formula C23H39NO5Si and a molecular weight of 437.65 g/mol. Its IUPAC name is (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID70057588
Molecular FormulaC23H39NO5Si
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Name(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)[C@H](CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO5Si/c1-22(2,3)28-21(27)17(14-16-12-10-9-11-13-16)19(15-18(24)20(25)26)29-30(7,8)23(4,5)6/h9-13,17-19H,14-15,24H2,1-8H3,(H,25,26)/t17-,18?,19-/m0/s1
InChIKeyHODDYINECHOYET-JVUMBYKBSA-N
XLogP4.38
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.38
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,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
CID 154445818
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10069177
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 70057588) is (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)[C@H](CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is HODDYINECHOYET-JVUMBYKBSA-N. The full InChI is InChI=1S/C23H39NO5Si/c1-22(2,3)28-21(27)17(14-16-12-10-9-11-13-16)19(15-18(24)20(25)26)29-30(7,8)23(4,5)6/h9-13,17-19H,14-15,24H2,1-8H3,(H,25,26)/t17-,18?,19-/m0/s1.
What are the key properties of (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 437.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 70057588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).