[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate

C32H53NO7Si — CID 101081630

IUPAC[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C32H53NO7Si/c1-12-18-37-31(35)30(22(4)5)39-28(34)19-27(40-41(23(6)7,24(8)9)25(10)11)29(21(2)3)33-32(36)38-20-26-16-14-13-15-17-26/h12-17,21-25,27,29-30H,1,18-20H2,2-11H3,(H,33,36)/t27-,29-,30-/m0/s1
InChIKeyDJZHXBSODIVDRA-BKHJTQGXSA-N
MW591.86 g/mol
LogP7.19
Rot. Bonds17

About [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate

[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 101081630) has the molecular formula C32H53NO7Si and a molecular weight of 591.86 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
PubChem CID101081630
Molecular FormulaC32H53NO7Si
Molecular Weight591.86 g/mol
Exact Mass591.36
IUPAC Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C32H53NO7Si/c1-12-18-37-31(35)30(22(4)5)39-28(34)19-27(40-41(23(6)7,24(8)9)25(10)11)29(21(2)3)33-32(36)38-20-26-16-14-13-15-17-26/h12-17,21-25,27,29-30H,1,18-20H2,2-11H3,(H,33,36)/t27-,29-,30-/m0/s1
InChIKeyDJZHXBSODIVDRA-BKHJTQGXSA-N
XLogP7.19
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate with MolForge

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Related Compounds

[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
CID 101081632
methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
CID 101049688
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
CID 10395392
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate (CID 101081630) is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate is C=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?
The InChIKey is DJZHXBSODIVDRA-BKHJTQGXSA-N. The full InChI is InChI=1S/C32H53NO7Si/c1-12-18-37-31(35)30(22(4)5)39-28(34)19-27(40-41(23(6)7,24(8)9)25(10)11)29(21(2)3)33-32(36)38-20-26-16-14-13-15-17-26/h12-17,21-25,27,29-30H,1,18-20H2,2-11H3,(H,33,36)/t27-,29-,30-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate?
[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 591.86 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 101081630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).