3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid

C14H20N2O3 — CID 115339448

IUPAC3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)16-13(19)15-11-6-4-5-10(9-11)7-8-12(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySTBFIKMQCAWPQW-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.62
Rot. Bonds4

About 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid

3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid (PubChem CID 115339448) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
PubChem CID115339448
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)16-13(19)15-11-6-4-5-10(9-11)7-8-12(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySTBFIKMQCAWPQW-UHFFFAOYSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid (CID 115339448) is 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid is CC(C)(C)NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is STBFIKMQCAWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)16-13(19)15-11-6-4-5-10(9-11)7-8-12(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid?
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).