3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid

C15H22N2O3 — CID 63794928

IUPAC3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
SMILESCCCC(C)NC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-3-5-11(2)17-15(20)16-9-8-12-6-4-7-13(10-12)14(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVVMRCGFOLOSBAT-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.42
Rot. Bonds7

About 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid

3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid (PubChem CID 63794928) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
PubChem CID63794928
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
SMILESCCCC(C)NC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-3-5-11(2)17-15(20)16-9-8-12-6-4-7-13(10-12)14(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVVMRCGFOLOSBAT-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 82940042
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
CID 64686662
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid (CID 63794928) is 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid is CCCC(C)NC(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is VVMRCGFOLOSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-11(2)17-15(20)16-9-8-12-6-4-7-13(10-12)14(18)19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid?
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 63794928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).