methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H26ClNO5 — CID 68666555

IUPACmethyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO5/c1-22(2,3)29-21(26)24-19(20(25)27-4)13-15-7-11-18(12-8-15)28-14-16-5-9-17(23)10-6-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyNOJBWPKGMRSPOM-IBGZPJMESA-N
MW419.91 g/mol
LogP4.53
Rot. Bonds7

About methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 68666555) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID68666555
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Namemethyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO5/c1-22(2,3)29-21(26)24-19(20(25)27-4)13-15-7-11-18(12-8-15)28-14-16-5-9-17(23)10-6-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyNOJBWPKGMRSPOM-IBGZPJMESA-N
XLogP4.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
CID 69244617
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 68666555) is methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NOJBWPKGMRSPOM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-22(2,3)29-21(26)24-19(20(25)27-4)13-15-7-11-18(12-8-15)28-14-16-5-9-17(23)10-6-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 419.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 68666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).