(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C19H39NO5Si — CID 88701729

IUPAC(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39NO5Si/c1-13(2)11-14(20-17(23)24-18(3,4)5)15(12-16(21)22)25-26(9,10)19(6,7)8/h13-15H,11-12H2,1-10H3,(H,20,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyZFQBDDVTBNXQCU-GJZGRUSLSA-N
MW389.61 g/mol
LogP4.79
Rot. Bonds8

About (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 88701729) has the molecular formula C19H39NO5Si and a molecular weight of 389.61 g/mol. Its IUPAC name is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID88701729
Molecular FormulaC19H39NO5Si
Molecular Weight389.61 g/mol
Exact Mass389.26
IUPAC Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39NO5Si/c1-13(2)11-14(20-17(23)24-18(3,4)5)15(12-16(21)22)25-26(9,10)19(6,7)8/h13-15H,11-12H2,1-10H3,(H,20,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyZFQBDDVTBNXQCU-GJZGRUSLSA-N
XLogP4.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.79
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

(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-4-methylpentan-2-yl]carbamate
CID 58760245
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 89080770
[(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate
CID 58714864
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 11796101
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
CID 71573929
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
tert-butyl N-[3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoyl]carbamate
CID 19817513
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 88701729) is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is ZFQBDDVTBNXQCU-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H39NO5Si/c1-13(2)11-14(20-17(23)24-18(3,4)5)15(12-16(21)22)25-26(9,10)19(6,7)8/h13-15H,11-12H2,1-10H3,(H,20,23)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 389.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 88701729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).