tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate

C27H37NO5 — CID 159065440

IUPACtert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate
SMILESCOCC(C)N(CC(O)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO5/c1-20(19-32-5)28(24(30)16-17-25(31)33-27(2,3)4)18-23(29)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23,26,29H,16-19H2,1-5H3
InChIKeyJYZMVFLPOWZFHB-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.16
Rot. Bonds11

About tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate

tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate (PubChem CID 159065440) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate
PubChem CID159065440
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nametert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate
SMILESCOCC(C)N(CC(O)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO5/c1-20(19-32-5)28(24(30)16-17-25(31)33-27(2,3)4)18-23(29)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23,26,29H,16-19H2,1-5H3
InChIKeyJYZMVFLPOWZFHB-UHFFFAOYSA-N
XLogP4.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[butan-2-yl(2-methoxyethyl)amino]-4-oxobutanoate
CID 106707257
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
N-benzyl-N-(1-methoxypropan-2-yl)-2,2-dimethylpropanamide
CID 117060748
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
4-[ethyl(1-methoxypropan-2-yl)amino]-4-oxobutanoic acid
CID 60949028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate (CID 159065440) is tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate is COCC(C)N(CC(O)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate?
The InChIKey is JYZMVFLPOWZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-20(19-32-5)28(24(30)16-17-25(31)33-27(2,3)4)18-23(29)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23,26,29H,16-19H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate?
tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate has a molecular weight of 455.60 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-hydroxy-3,3-diphenylpropyl)-(1-methoxypropan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 159065440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).