propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H33NO4 — CID 122468528

IUPACpropyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO4/c1-6-14-29-23(27)17-22(26-24(28)30-25(3,4)5)16-19-10-12-20(13-11-19)21-9-7-8-18(2)15-21/h7-13,15,22H,6,14,16-17H2,1-5H3,(H,26,28)/t22-/m1/s1
InChIKeyRWDAVALBKHSLES-JOCHJYFZSA-N
MW411.54 g/mol
LogP5.44
Rot. Bonds8

About propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 122468528) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID122468528
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namepropyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO4/c1-6-14-29-23(27)17-22(26-24(28)30-25(3,4)5)16-19-10-12-20(13-11-19)21-9-7-8-18(2)15-21/h7-13,15,22H,6,14,16-17H2,1-5H3,(H,26,28)/t22-/m1/s1
InChIKeyRWDAVALBKHSLES-JOCHJYFZSA-N
XLogP5.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274

Frequently Asked Questions

What is the IUPAC name of propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 122468528) is propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RWDAVALBKHSLES-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-14-29-23(27)17-22(26-24(28)30-25(3,4)5)16-19-10-12-20(13-11-19)21-9-7-8-18(2)15-21/h7-13,15,22H,6,14,16-17H2,1-5H3,(H,26,28)/t22-/m1/s1.
What are the key properties of propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 411.54 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 122468528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).