2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid

C21H25NO5 — CID 21327035

IUPAC2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)ccc1CC(N)C(=O)O
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)19(23)24/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24)
InChIKeyWYLKFZWQKHCWAV-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.18
Rot. Bonds7

About 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid

2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid (PubChem CID 21327035) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid
PubChem CID21327035
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)ccc1CC(N)C(=O)O
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)19(23)24/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24)
InChIKeyWYLKFZWQKHCWAV-UHFFFAOYSA-N
XLogP3.18
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid (CID 21327035) is 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid is CC(C)(C)OC(=O)c1cc(OCc2ccccc2)ccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid?
The InChIKey is WYLKFZWQKHCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)19(23)24/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24).
What are the key properties of 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid?
2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyphenyl]propanoic acid is sourced from PubChem (CID 21327035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).