2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid

C16H24N2O3 — CID 104829175

IUPAC2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
SMILESCC(NC(=O)NCc1ccccc1CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(16(2,3)4)18-15(21)17-10-13-8-6-5-7-12(13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyIKUMQIPXIJAKRQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid

2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid (PubChem CID 104829175) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
PubChem CID104829175
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
SMILESCC(NC(=O)NCc1ccccc1CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(16(2,3)4)18-15(21)17-10-13-8-6-5-7-12(13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyIKUMQIPXIJAKRQ-UHFFFAOYSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(1-cyclopropylethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81318367
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068849
1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068850
2-[2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311152
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317582
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
2-[2-[(2-ethoxyethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317508

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid (CID 104829175) is 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid is CC(NC(=O)NCc1ccccc1CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid?
The InChIKey is IKUMQIPXIJAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(16(2,3)4)18-15(21)17-10-13-8-6-5-7-12(13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid?
2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 104829175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).