methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate

C24H37NO3Si — CID 139640695

IUPACmethyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC)[C@@H](NC[C@]1(C)C=CC=CC1)c1ccccc1
InChIInChI=1S/C24H37NO3Si/c1-6-29(7-2,8-3)28-22(23(26)27-5)21(20-15-11-9-12-16-20)25-19-24(4)17-13-10-14-18-24/h9-17,21-22,25H,6-8,18-19H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyZRERIVRXFQRNQL-WMTXJRDZSA-N
MW415.65 g/mol
LogP5.40
Rot. Bonds11

About methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate

methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate (PubChem CID 139640695) has the molecular formula C24H37NO3Si and a molecular weight of 415.65 g/mol. Its IUPAC name is methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate
PubChem CID139640695
Molecular FormulaC24H37NO3Si
Molecular Weight415.65 g/mol
Exact Mass415.25
IUPAC Namemethyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC)[C@@H](NC[C@]1(C)C=CC=CC1)c1ccccc1
InChIInChI=1S/C24H37NO3Si/c1-6-29(7-2,8-3)28-22(23(26)27-5)21(20-15-11-9-12-16-20)25-19-24(4)17-13-10-14-18-24/h9-17,21-22,25H,6-8,18-19H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyZRERIVRXFQRNQL-WMTXJRDZSA-N
XLogP5.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
CID 152762571
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
CID 139640706
1-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ylbenzene
CID 151613800
(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine
CID 88639986
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
dimethyl (2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-ethylbutanedioate
CID 102212939
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate?
The IUPAC name of methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate (CID 139640695) is methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate is CC[Si](CC)(CC)O[C@@H](C(=O)OC)[C@@H](NC[C@]1(C)C=CC=CC1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate?
The InChIKey is ZRERIVRXFQRNQL-WMTXJRDZSA-N. The full InChI is InChI=1S/C24H37NO3Si/c1-6-29(7-2,8-3)28-22(23(26)27-5)21(20-15-11-9-12-16-20)25-19-24(4)17-13-10-14-18-24/h9-17,21-22,25H,6-8,18-19H2,1-5H3/t21-,22+,24+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate?
methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate has a molecular weight of 415.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate is sourced from PubChem (CID 139640695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).