methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate

C29H45NO4Si — CID 24754732

IUPACmethyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H45NO4Si/c1-21(2)35(22(3)4,23(5)6)34-20-27(28(31)29(32)33-8)30(19-25-15-11-9-12-16-25)24(7)26-17-13-10-14-18-26/h9-18,21-24,27-28,31H,19-20H2,1-8H3/t24-,27-,28-/m0/s1
InChIKeyJNHDZSGYTKFLHO-WIRXVTQYSA-N
MW499.77 g/mol
LogP6.34
Rot. Bonds13

About methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate

methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate (PubChem CID 24754732) has the molecular formula C29H45NO4Si and a molecular weight of 499.77 g/mol. Its IUPAC name is methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
PubChem CID24754732
Molecular FormulaC29H45NO4Si
Molecular Weight499.77 g/mol
Exact Mass499.31
IUPAC Namemethyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H45NO4Si/c1-21(2)35(22(3)4,23(5)6)34-20-27(28(31)29(32)33-8)30(19-25-15-11-9-12-16-25)24(7)26-17-13-10-14-18-26/h9-18,21-24,27-28,31H,19-20H2,1-8H3/t24-,27-,28-/m0/s1
InChIKeyJNHDZSGYTKFLHO-WIRXVTQYSA-N
XLogP6.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 10434085
(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11203930
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688
tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate
CID 71615397
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate
CID 123207124
(3s)-3-[[(1r)-1-Phenylethyl]-2-hydroxy-ethylamino]-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-butanoic acid methyl ester
CID 129823332
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate
CID 134835678
(3S,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134863629
methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
CID 134863630
(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 134931899

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate?
The IUPAC name of methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate (CID 24754732) is methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate.
What is the SMILES notation for methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate?
The canonical SMILES for methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate is COC(=O)[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate?
The InChIKey is JNHDZSGYTKFLHO-WIRXVTQYSA-N. The full InChI is InChI=1S/C29H45NO4Si/c1-21(2)35(22(3)4,23(5)6)34-20-27(28(31)29(32)33-8)30(19-25-15-11-9-12-16-25)24(7)26-17-13-10-14-18-26/h9-18,21-24,27-28,31H,19-20H2,1-8H3/t24-,27-,28-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate?
methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate has a molecular weight of 499.77 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate is sourced from PubChem (CID 24754732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).