methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H29NO5 — CID 101408029

IUPACmethyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24-19(15-21(25)28-5)14-16-6-8-17(9-7-16)18-10-12-20(27-4)13-11-18/h6-13,19H,14-15H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyCJYSLVUIQBWDTH-IBGZPJMESA-N
MW399.49 g/mol
LogP4.36
Rot. Bonds7

About methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101408029) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101408029
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namemethyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24-19(15-21(25)28-5)14-16-6-8-17(9-7-16)18-10-12-20(27-4)13-11-18/h6-13,19H,14-15H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyCJYSLVUIQBWDTH-IBGZPJMESA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274
tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101408029) is methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CJYSLVUIQBWDTH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24-19(15-21(25)28-5)14-16-6-8-17(9-7-16)18-10-12-20(27-4)13-11-18/h6-13,19H,14-15H2,1-5H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 399.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101408029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).