bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

C21H27NO6 — CID 23659168

IUPACbis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO6/c1-6-13-26-18(23)16(19(24)27-14-7-2)17(15-11-9-8-10-12-15)22-20(25)28-21(3,4)5/h6-12,16-17H,1-2,13-14H2,3-5H3,(H,22,25)/t17-/m1/s1
InChIKeyXKIZUDSIUVTQIZ-QGZVFWFLSA-N
MW389.45 g/mol
LogP3.33
Rot. Bonds9

About bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (PubChem CID 23659168) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
PubChem CID23659168
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namebis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO6/c1-6-13-26-18(23)16(19(24)27-14-7-2)17(15-11-9-8-10-12-15)22-20(25)28-21(3,4)5/h6-12,16-17H,1-2,13-14H2,3-5H3,(H,22,25)/t17-/m1/s1
InChIKeyXKIZUDSIUVTQIZ-QGZVFWFLSA-N
XLogP3.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (CID 23659168) is bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is C=CCOC(=O)C(C(=O)OCC=C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The InChIKey is XKIZUDSIUVTQIZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-13-26-18(23)16(19(24)27-14-7-2)17(15-11-9-8-10-12-15)22-20(25)28-21(3,4)5/h6-12,16-17H,1-2,13-14H2,3-5H3,(H,22,25)/t17-/m1/s1.
What are the key properties of bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate has a molecular weight of 389.45 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is sourced from PubChem (CID 23659168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).