3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H21NO7 — CID 170880776

IUPAC3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO7/c1-16(2,3)24-15(22)17-11(13(19)20)8-10-7-9(14(21)23-4)5-6-12(10)18/h5-7,11,18H,8H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyQNQJIRSEWCWDNB-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.70
Rot. Bonds5

About 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880776) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880776
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO7/c1-16(2,3)24-15(22)17-11(13(19)20)8-10-7-9(14(21)23-4)5-6-12(10)18/h5-7,11,18H,8H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyQNQJIRSEWCWDNB-UHFFFAOYSA-N
XLogP1.70
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 170882262
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880776) is 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QNQJIRSEWCWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-16(2,3)24-15(22)17-11(13(19)20)8-10-7-9(14(21)23-4)5-6-12(10)18/h5-7,11,18H,8H2,1-4H3,(H,17,22)(H,19,20).
What are the key properties of 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 339.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).