methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H45NO4 — CID 44820056

IUPACmethyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H45NO4/c1-28(2,3)24-15-11-22(12-16-24)19-31(26(33)35-10,21-32-27(34)36-30(7,8)9)20-23-13-17-25(18-14-23)29(4,5)6/h11-18H,19-21H2,1-10H3,(H,32,34)
InChIKeyWYOFECXBAKFHIC-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.75
Rot. Bonds7

About methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 44820056) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID44820056
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Namemethyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H45NO4/c1-28(2,3)24-15-11-22(12-16-24)19-31(26(33)35-10,21-32-27(34)36-30(7,8)9)20-23-13-17-25(18-14-23)29(4,5)6/h11-18H,19-21H2,1-10H3,(H,32,34)
InChIKeyWYOFECXBAKFHIC-UHFFFAOYSA-N
XLogP6.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
CID 106508729
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106509443
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106487757

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 44820056) is methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WYOFECXBAKFHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4/c1-28(2,3)24-15-11-22(12-16-24)19-31(26(33)35-10,21-32-27(34)36-30(7,8)9)20-23-13-17-25(18-14-23)29(4,5)6/h11-18H,19-21H2,1-10H3,(H,32,34).
What are the key properties of methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 495.70 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 44820056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).