2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid

C14H16N2O3 — CID 80555782

IUPAC2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
SMILESC#CCNC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-4-9-15-13(19)16-11-7-5-10(6-8-11)14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOKKPPBVCIICDJJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.80
Rot. Bonds4

About 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid

2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid (PubChem CID 80555782) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
PubChem CID80555782
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
SMILESC#CCNC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-4-9-15-13(19)16-11-7-5-10(6-8-11)14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOKKPPBVCIICDJJ-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methoxy-2-oxoethyl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80549262
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate
CID 134212893
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065
2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80554661
2-[4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253886
2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80548980
2-[4-[[ethyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80554758
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid (CID 80555782) is 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid is C#CCNC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is OKKPPBVCIICDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-9-15-13(19)16-11-7-5-10(6-8-11)14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid?
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 80555782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).