2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid

C14H19N3O4 — CID 80548980

IUPAC2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(N)=O
InChIInChI=1S/C14H19N3O4/c1-8(11(15)18)16-13(21)17-10-6-4-9(5-7-10)14(2,3)12(19)20/h4-8H,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyHJEZCHZBDBIMJJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.04
Rot. Bonds5

About 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid

2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 80548980) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
PubChem CID80548980
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(N)=O
InChIInChI=1S/C14H19N3O4/c1-8(11(15)18)16-13(21)17-10-6-4-9(5-7-10)14(2,3)12(19)20/h4-8H,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyHJEZCHZBDBIMJJ-UHFFFAOYSA-N
XLogP1.04
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
2-[4-[(2-methoxy-2-oxoethyl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80549262
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962
2-[4-[[2-hydroxypropyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80549715
N-(1-amino-1-oxopropan-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134045604
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid (CID 80548980) is 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid is CC(NC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(N)=O.
What is the InChIKey of 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is HJEZCHZBDBIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(11(15)18)16-13(21)17-10-6-4-9(5-7-10)14(2,3)12(19)20/h4-8H,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid?
2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 80548980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).