2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate

C20H29NO6 — CID 121345421

IUPAC2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-17(22)15(16(18(23)25-5)19(24)26-6)13-21(4)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-/m0/s1
InChIKeyPSKFNRVLKMXSES-HNNXBMFYSA-N
MW379.45 g/mol
LogP2.04
Rot. Bonds8

About 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate

2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate (PubChem CID 121345421) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
PubChem CID121345421
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-17(22)15(16(18(23)25-5)19(24)26-6)13-21(4)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-/m0/s1
InChIKeyPSKFNRVLKMXSES-HNNXBMFYSA-N
XLogP2.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615
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CID 152740064
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate
CID 165462741
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 66724319
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
CID 68597231
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate (CID 121345421) is 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate is COC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate?
The InChIKey is PSKFNRVLKMXSES-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-20(2,3)27-17(22)15(16(18(23)25-5)19(24)26-6)13-21(4)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate?
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate is sourced from PubChem (CID 121345421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).