4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate

C22H27NO4 — CID 70084320

IUPAC4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
SMILESCOC(=O)C(N)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-20(24)18(19(23)21(25)26-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18-19H,14,23H2,1-4H3
InChIKeyRRURFKGDBJADEP-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.35
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate

4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate (PubChem CID 70084320) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
PubChem CID70084320
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
SMILESCOC(=O)C(N)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-20(24)18(19(23)21(25)26-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18-19H,14,23H2,1-4H3
InChIKeyRRURFKGDBJADEP-UHFFFAOYSA-N
XLogP3.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
CID 175104747
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate (CID 70084320) is 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate is COC(=O)C(N)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate?
The InChIKey is RRURFKGDBJADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-20(24)18(19(23)21(25)26-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18-19H,14,23H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate?
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate has a molecular weight of 369.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate is sourced from PubChem (CID 70084320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).