ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate

C25H41NO6Si — CID 142578895

IUPACditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NCc1cccc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO6Si/c1-24(2,3)31-21(27)16-20(23(29)32-25(4,5)6)26-17-18-11-10-12-19(15-18)22(28)30-13-14-33(7,8)9/h10-12,15,20,26H,13-14,16-17H2,1-9H3/t20-/m0/s1
InChIKeySTKNDWKDXXRCJM-FQEVSTJZSA-N
MW479.69 g/mol
LogP4.71
Rot. Bonds10

About ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate

ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate (PubChem CID 142578895) has the molecular formula C25H41NO6Si and a molecular weight of 479.69 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
PubChem CID142578895
Molecular FormulaC25H41NO6Si
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Nameditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NCc1cccc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO6Si/c1-24(2,3)31-21(27)16-20(23(29)32-25(4,5)6)26-17-18-11-10-12-19(15-18)22(28)30-13-14-33(7,8)9/h10-12,15,20,26H,13-14,16-17H2,1-9H3/t20-/m0/s1
InChIKeySTKNDWKDXXRCJM-FQEVSTJZSA-N
XLogP4.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.71
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'}

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Related Compounds

tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
CID 75478270
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate
CID 142579077
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
CID 131742717
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312
1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 11305832
tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
CID 54762942
ditert-butyl 2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
CID 155093722
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
(2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate
CID 10439774
tert-butyl 2-(benzylamino)decanoate
CID 162010682
tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 139824377

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate (CID 142578895) is ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate is CC(C)(C)OC(=O)C[C@H](NCc1cccc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate?
The InChIKey is STKNDWKDXXRCJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H41NO6Si/c1-24(2,3)31-21(27)16-20(23(29)32-25(4,5)6)26-17-18-11-10-12-19(15-18)22(28)30-13-14-33(7,8)9/h10-12,15,20,26H,13-14,16-17H2,1-9H3/t20-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate?
ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate has a molecular weight of 479.69 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate is sourced from PubChem (CID 142578895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).