4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid

C23H27NO7 — CID 90037769

IUPAC4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(21(27)29-4)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)20(25)26/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyMRGQDISBWQQGAE-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.57
Rot. Bonds8

About 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid

4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid (PubChem CID 90037769) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
PubChem CID90037769
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(21(27)29-4)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)20(25)26/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyMRGQDISBWQQGAE-UHFFFAOYSA-N
XLogP3.57
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
CID 69244617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid (CID 90037769) is 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid is COC(=O)C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
The InChIKey is MRGQDISBWQQGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(21(27)29-4)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)20(25)26/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26).
What are the key properties of 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid?
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 90037769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).