3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid

C15H22N2O3 — CID 63959710

IUPAC3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCC(C)(C)N(C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-5-15(2,3)17(4)14(20)16-10-11-7-6-8-12(9-11)13(18)19/h6-9H,5,10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyAMOYRVDADSITDK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.71
Rot. Bonds5

About 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid

3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 63959710) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID63959710
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCC(C)(C)N(C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-5-15(2,3)17(4)14(20)16-10-11-7-6-8-12(9-11)13(18)19/h6-9H,5,10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyAMOYRVDADSITDK-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 61185595
3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
CID 103103578
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
CID 61198361
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61422425
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid (CID 63959710) is 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid is CCC(C)(C)N(C)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is AMOYRVDADSITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(2,3)17(4)14(20)16-10-11-7-6-8-12(9-11)13(18)19/h6-9H,5,10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid?
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63959710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).