3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

C21H25N3O4 — CID 122076648

IUPAC3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)24-19(27)15-7-5-9-17(13-15)23-20(28)22-16-8-4-6-14(12-16)10-11-18(25)26/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26)(H2,22,23,28)
InChIKeyDIQRAXVFWSDPQK-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.88
Rot. Bonds6

About 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122076648) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122076648
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)24-19(27)15-7-5-9-17(13-15)23-20(28)22-16-8-4-6-14(12-16)10-11-18(25)26/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26)(H2,22,23,28)
InChIKeyDIQRAXVFWSDPQK-UHFFFAOYSA-N
XLogP3.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
4-[[3-(carbamoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119357561
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599038
N-tert-butyl-3-[(2-methoxyacetyl)amino]benzamide
CID 47251267
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122076648) is 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is CC(C)(C)NC(=O)c1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is DIQRAXVFWSDPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)24-19(27)15-7-5-9-17(13-15)23-20(28)22-16-8-4-6-14(12-16)10-11-18(25)26/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26)(H2,22,23,28).
What are the key properties of 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122076648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).