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

C18H27NO5 — CID 54846455

IUPAC3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCC(C)Oc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-6-12(2)23-14-9-7-8-13(10-14)11-15(16(20)21)19-17(22)24-18(3,4)5/h7-10,12,15H,6,11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyPDBMZTCTNNKYPK-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.38
Rot. Bonds7

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

3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 54846455) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID54846455
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCC(C)Oc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-6-12(2)23-14-9-7-8-13(10-14)11-15(16(20)21)19-17(22)24-18(3,4)5/h7-10,12,15H,6,11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyPDBMZTCTNNKYPK-UHFFFAOYSA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 54846455) is 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCC(C)Oc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PDBMZTCTNNKYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-12(2)23-14-9-7-8-13(10-14)11-15(16(20)21)19-17(22)24-18(3,4)5/h7-10,12,15H,6,11H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 54846455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).