3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H25N3O5 — CID 170881611

IUPAC3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1Cn1ccnc1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-15(17(23)24)10-13-5-6-16(26-4)14(9-13)11-22-8-7-20-12-22/h5-9,12,15H,10-11H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyNPSHMQZVIKFWCG-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.46
Rot. Bonds7

About 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881611) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881611
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1Cn1ccnc1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-15(17(23)24)10-13-5-6-16(26-4)14(9-13)11-22-8-7-20-12-22/h5-9,12,15H,10-11H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyNPSHMQZVIKFWCG-UHFFFAOYSA-N
XLogP2.46
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881217
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881002
3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165343065

Frequently Asked Questions

What is the IUPAC name of 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881611) is 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1Cn1ccnc1.
What is the InChIKey of 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NPSHMQZVIKFWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)21-15(17(23)24)10-13-5-6-16(26-4)14(9-13)11-22-8-7-20-12-22/h5-9,12,15H,10-11H2,1-4H3,(H,21,25)(H,23,24).
What are the key properties of 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 375.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).