3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid

C33H39NO8 — CID 90203280

IUPAC3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
SMILESCOc1c(C(=O)O)ccc(COc2cccc([C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c2)c1CCCC1OCCO1
InChIInChI=1S/C33H39NO8/c1-33(2,3)42-32(37)34-29(22-10-6-5-7-11-22)23-12-8-13-25(20-23)41-21-24-16-17-27(31(35)36)30(38-4)26(24)14-9-15-28-39-18-19-40-28/h5-8,10-13,16-17,20,28-29H,9,14-15,18-19,21H2,1-4H3,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKeySHFUHNCVVGJMEE-LJAQVGFWSA-N
MW577.67 g/mol
LogP6.28
Rot. Bonds12

About 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid

3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid (PubChem CID 90203280) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
PubChem CID90203280
Molecular FormulaC33H39NO8
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
SMILESCOc1c(C(=O)O)ccc(COc2cccc([C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c2)c1CCCC1OCCO1
InChIInChI=1S/C33H39NO8/c1-33(2,3)42-32(37)34-29(22-10-6-5-7-11-22)23-12-8-13-25(20-23)41-21-24-16-17-27(31(35)36)30(38-4)26(24)14-9-15-28-39-18-19-40-28/h5-8,10-13,16-17,20,28-29H,9,14-15,18-19,21H2,1-4H3,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKeySHFUHNCVVGJMEE-LJAQVGFWSA-N
XLogP6.28
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
CID 71093231
tert-butyl N-[[3-[[4-(methoxymethoxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 123256305
[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 118073961
tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 155664231
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 90198473
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356
tert-butyl N-[(2S)-5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 102317944
4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-chloro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid
CID 71093473
4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid
CID 71093476
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid (CID 90203280) is 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid is COc1c(C(=O)O)ccc(COc2cccc([C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c2)c1CCCC1OCCO1.
What is the InChIKey of 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The InChIKey is SHFUHNCVVGJMEE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39NO8/c1-33(2,3)42-32(37)34-29(22-10-6-5-7-11-22)23-12-8-13-25(20-23)41-21-24-16-17-27(31(35)36)30(38-4)26(24)14-9-15-28-39-18-19-40-28/h5-8,10-13,16-17,20,28-29H,9,14-15,18-19,21H2,1-4H3,(H,34,37)(H,35,36)/t29-/m0/s1.
What are the key properties of 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid has a molecular weight of 577.67 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 90203280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).