2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid

C23H24N2O5 — CID 67360706

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Oc2ccnc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-19(21(26)27)14-15-8-10-16(11-9-15)29-20-12-13-24-18-7-5-4-6-17(18)20/h4-13,19H,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHJTBTEKUUCIGDI-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.55
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid (PubChem CID 67360706) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid
PubChem CID67360706
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Oc2ccnc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-19(21(26)27)14-15-8-10-16(11-9-15)29-20-12-13-24-18-7-5-4-6-17(18)20/h4-13,19H,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHJTBTEKUUCIGDI-UHFFFAOYSA-N
XLogP4.55
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid (CID 67360706) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(Oc2ccnc3ccccc23)cc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid?
The InChIKey is HJTBTEKUUCIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-19(21(26)27)14-15-8-10-16(11-9-15)29-20-12-13-24-18-7-5-4-6-17(18)20/h4-13,19H,14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid is sourced from PubChem (CID 67360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).