4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H17BrN2O4 — CID 65299830

IUPAC4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyGDGQSKYBSUZTEY-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.28
Rot. Bonds5

About 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65299830) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65299830
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyGDGQSKYBSUZTEY-UHFFFAOYSA-N
XLogP2.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300170
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
CID 118434535
2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 61196456
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302546
2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 114700737
2,2-dimethyl-4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301601
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302280
N-[(4-bromophenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 104936890

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65299830) is 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)NCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is GDGQSKYBSUZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65299830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).