1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate

C21H29NO7 — CID 68597231

IUPAC1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@H](C)C(=O)OC
InChIInChI=1S/C21H29NO7/c1-14(19(25)28-6)22(13-15-10-8-7-9-11-15)18(24)16(12-17(23)27-5)20(26)29-21(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1
InChIKeyXAKGRJJLAIQBQF-GDBMZVCRSA-N
MW407.46 g/mol
LogP2.10
Rot. Bonds8

About 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate

1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate (PubChem CID 68597231) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
PubChem CID68597231
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@H](C)C(=O)OC
InChIInChI=1S/C21H29NO7/c1-14(19(25)28-6)22(13-15-10-8-7-9-11-15)18(24)16(12-17(23)27-5)20(26)29-21(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1
InChIKeyXAKGRJJLAIQBQF-GDBMZVCRSA-N
XLogP2.10
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.10
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

methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate (CID 68597231) is 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate is COC(=O)C[C@@H](C(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@H](C)C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate?
The InChIKey is XAKGRJJLAIQBQF-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H29NO7/c1-14(19(25)28-6)22(13-15-10-8-7-9-11-15)18(24)16(12-17(23)27-5)20(26)29-21(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate?
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate has a molecular weight of 407.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate is sourced from PubChem (CID 68597231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).