4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C27H37NO7 — CID 21076736

IUPAC4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOc1ccc(COC(=O)[C@H](CC(=O)OC2C3CC4CC(C3)CC2C4)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-22(25(30)33-15-16-5-7-21(32-4)8-6-16)14-23(29)34-24-19-10-17-9-18(12-19)13-20(24)11-17/h5-8,17-20,22,24H,9-15H2,1-4H3,(H,28,31)/t17?,18?,19?,20?,22-,24?/m0/s1
InChIKeyVPPWSNFPXLNXBS-YCFKCBMSSA-N
MW487.59 g/mol
LogP4.39
Rot. Bonds8

About 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 21076736) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID21076736
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOc1ccc(COC(=O)[C@H](CC(=O)OC2C3CC4CC(C3)CC2C4)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-22(25(30)33-15-16-5-7-21(32-4)8-6-16)14-23(29)34-24-19-10-17-9-18(12-19)13-20(24)11-17/h5-8,17-20,22,24H,9-15H2,1-4H3,(H,28,31)/t17?,18?,19?,20?,22-,24?/m0/s1
InChIKeyVPPWSNFPXLNXBS-YCFKCBMSSA-N
XLogP4.39
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 21076736) is 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COc1ccc(COC(=O)[C@H](CC(=O)OC2C3CC4CC(C3)CC2C4)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is VPPWSNFPXLNXBS-YCFKCBMSSA-N. The full InChI is InChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-22(25(30)33-15-16-5-7-21(32-4)8-6-16)14-23(29)34-24-19-10-17-9-18(12-19)13-20(24)11-17/h5-8,17-20,22,24H,9-15H2,1-4H3,(H,28,31)/t17?,18?,19?,20?,22-,24?/m0/s1.
What are the key properties of 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 487.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 21076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).