2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid

C17H22N2O4 — CID 120687097

IUPAC2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)8-12(3)17(23)19-14-6-4-13(5-7-14)9-15(20)18-10-16(21)22/h4-7,12H,1,8-10H2,2-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyGWJPVIPNANPJQP-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.97
Rot. Bonds8

About 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid

2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid (PubChem CID 120687097) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
PubChem CID120687097
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)8-12(3)17(23)19-14-6-4-13(5-7-14)9-15(20)18-10-16(21)22/h4-7,12H,1,8-10H2,2-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyGWJPVIPNANPJQP-UHFFFAOYSA-N
XLogP1.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
CID 120690043
2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224616
2-[[2-[4-[(2-methoxyacetyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224391
2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
2-(4-acetamidophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301966
2-[[2-[4-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224549
2-[[2-[4-[3-(cyclopentanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224629
2-[[2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224414
2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224336
2-[[2-[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224298
2-[[2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]phenyl]acetyl]amino]acetic acid
CID 120523489
2-[[2-[4-[(1-methylcycloheptanecarbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 120523468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid (CID 120687097) is 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid is C=C(C)CC(C)C(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid?
The InChIKey is GWJPVIPNANPJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)8-12(3)17(23)19-14-6-4-13(5-7-14)9-15(20)18-10-16(21)22/h4-7,12H,1,8-10H2,2-3H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid?
2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 120687097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).