prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate

C25H27NO6 — CID 67987694

IUPACprop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C25H27NO6/c1-16(2)30-24(29)26-20(15-21-22(27)31-25(3,4)32-23(21)28)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-21H,1,14-15H2,2-4H3,(H,26,29)/t20-/m1/s1
InChIKeyGDXSFMCYJRTTMV-HXUWFJFHSA-N
MW437.49 g/mol
LogP4.37
Rot. Bonds7

About prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate

prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate (PubChem CID 67987694) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate
PubChem CID67987694
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nameprop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C25H27NO6/c1-16(2)30-24(29)26-20(15-21-22(27)31-25(3,4)32-23(21)28)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-21H,1,14-15H2,2-4H3,(H,26,29)/t20-/m1/s1
InChIKeyGDXSFMCYJRTTMV-HXUWFJFHSA-N
XLogP4.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
CID 118279756
[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid
CID 139986086
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
2-methylpropyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 144792682
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 176637453
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
CID 6946886
5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 170362255
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168536964

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate (CID 67987694) is prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate is C=C(C)OC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate?
The InChIKey is GDXSFMCYJRTTMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16(2)30-24(29)26-20(15-21-22(27)31-25(3,4)32-23(21)28)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-21H,1,14-15H2,2-4H3,(H,26,29)/t20-/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate?
prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 437.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(4-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 67987694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).