3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid

C16H24N2O3 — CID 115340617

IUPAC3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCCCN(C(=O)Nc1cccc(CCC(=O)O)c1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-4-10-18(12(2)3)16(21)17-14-7-5-6-13(11-14)8-9-15(19)20/h5-7,11-12H,4,8-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyONMJXXBLBATYMQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds7

About 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid

3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid (PubChem CID 115340617) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
PubChem CID115340617
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCCCN(C(=O)Nc1cccc(CCC(=O)O)c1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-4-10-18(12(2)3)16(21)17-14-7-5-6-13(11-14)8-9-15(19)20/h5-7,11-12H,4,8-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyONMJXXBLBATYMQ-UHFFFAOYSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620
2-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194737
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid (CID 115340617) is 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid is CCCN(C(=O)Nc1cccc(CCC(=O)O)c1)C(C)C.
What is the InChIKey of 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid?
The InChIKey is ONMJXXBLBATYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-10-18(12(2)3)16(21)17-14-7-5-6-13(11-14)8-9-15(19)20/h5-7,11-12H,4,8-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid?
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).