2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid

C15H22N2O3 — CID 81317582

IUPAC2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
SMILESCCC(C)CNC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-11(2)9-16-15(20)17-10-13-7-5-4-6-12(13)8-14(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIMJNCNPFETZRDI-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid

2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid (PubChem CID 81317582) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
PubChem CID81317582
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
SMILESCCC(C)CNC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-11(2)9-16-15(20)17-10-13-7-5-4-6-12(13)8-14(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIMJNCNPFETZRDI-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 104829175
2-[(2-ethylphenyl)methylcarbamoylamino]acetic acid
CID 64693284
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[(2-ethoxyethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317508
2-[2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311152
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
CID 83113961
2-[2-[(1-cyclopropylethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81318367
1-(4-hydroxy-2-methylpentyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111454390
1-benzyl-3-(2-methyl-3-phenylpropyl)urea
CID 110355137
2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81317762
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid (CID 81317582) is 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid is CCC(C)CNC(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid?
The InChIKey is IMJNCNPFETZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11(2)9-16-15(20)17-10-13-7-5-4-6-12(13)8-14(18)19/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid?
2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).