3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H27NO5 — CID 170880601

IUPAC3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(C(C)C)cc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO5/c1-11(2)12-7-8-15(23-6)13(9-12)10-14(16(20)21)19-17(22)24-18(3,4)5/h7-9,11,14H,10H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyPWMIVCAFBGXJKC-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.34
Rot. Bonds6

About 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880601) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880601
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(C(C)C)cc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO5/c1-11(2)12-7-8-15(23-6)13(9-12)10-14(16(20)21)19-17(22)24-18(3,4)5/h7-9,11,14H,10H2,1-6H3,(H,19,22)(H,20,21)
InChIKeyPWMIVCAFBGXJKC-UHFFFAOYSA-N
XLogP3.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7009097
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881611
3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880601) is 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(C(C)C)cc1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PWMIVCAFBGXJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-11(2)12-7-8-15(23-6)13(9-12)10-14(16(20)21)19-17(22)24-18(3,4)5/h7-9,11,14H,10H2,1-6H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).