3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid

C13H17NO4 — CID 113290372

IUPAC3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
SMILESCC(C)OC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(17)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCIHTUQYWGWTVIF-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds5

About 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid

3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid (PubChem CID 113290372) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
PubChem CID113290372
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
SMILESCC(C)OC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(17)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCIHTUQYWGWTVIF-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
propan-2-yl N-[3-[(cyclopropylamino)methyl]phenyl]carbamate
CID 106911597
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 115339859
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid (CID 113290372) is 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid is CC(C)OC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid?
The InChIKey is CIHTUQYWGWTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-13(17)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid?
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 113290372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).