dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

C29H30FNO6 — CID 154713405

IUPACdibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30FNO6/c1-28(2,3)37-27(34)31-24(23-17-11-6-12-18-23)29(30,25(32)35-19-21-13-7-4-8-14-21)26(33)36-20-22-15-9-5-10-16-22/h4-18,24H,19-20H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyJNQLLWDQRWHUDF-DEOSSOPVSA-N
MW507.56 g/mol
LogP5.45
Rot. Bonds9

About dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (PubChem CID 154713405) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
PubChem CID154713405
Molecular FormulaC29H30FNO6
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Namedibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30FNO6/c1-28(2,3)37-27(34)31-24(23-17-11-6-12-18-23)29(30,25(32)35-19-21-13-7-4-8-14-21)26(33)36-20-22-15-9-5-10-16-22/h4-18,24H,19-20H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyJNQLLWDQRWHUDF-DEOSSOPVSA-N
XLogP5.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.45
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'}

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Related Compounds

Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16758998
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
CID 304273
(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propyl)-carbamic acid benzyl ester
CID 21145877
[1-(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 21145878
[(S)-1-(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 44460995
Prop-2-enyl 2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759048
Prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759080
tert-Butyl (2R)-{[(benzyloxy)carbonyl]amino}(phenyl)acetate
CID 42628242
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 71818855
methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 171343956
Dibenzyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 16046653
Carbamic acid, (3,3-difluoro-2,4-dioxo-1-(phenylmethyl)-4-((phenylmethyl)amino)butyl)-, phenylmethyl ester
CID 454609

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The IUPAC name of dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (CID 154713405) is dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The canonical SMILES for dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The InChIKey is JNQLLWDQRWHUDF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-28(2,3)37-27(34)31-24(23-17-11-6-12-18-23)29(30,25(32)35-19-21-13-7-4-8-14-21)26(33)36-20-22-15-9-5-10-16-22/h4-18,24H,19-20H2,1-3H3,(H,31,34)/t24-/m0/s1.
What are the key properties of dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate has a molecular weight of 507.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is sourced from PubChem (CID 154713405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).