2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid

C15H19NO4 — CID 79264054

IUPAC2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C15H19NO4/c1-4-8-16(10-14(17)18)15(19)12-6-5-7-13(9-12)20-11(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18)
InChIKeyOSHMDSAUQVSTMK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds7

About 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid

2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 79264054) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
PubChem CID79264054
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C15H19NO4/c1-4-8-16(10-14(17)18)15(19)12-6-5-7-13(9-12)20-11(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18)
InChIKeyOSHMDSAUQVSTMK-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
CID 79263284
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
3-methoxy-4-propan-2-yloxy-N,N-bis(prop-2-enyl)benzamide
CID 78784416
2-[(4-ethoxy-3-methoxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264534
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
2-[(1-methylpyrazole-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79264280
3-ethoxy-N-methyl-N-prop-2-enylbenzamide
CID 123374812
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
2-[[3-(2-methoxyphenyl)benzoyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 129455176

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid (CID 79264054) is 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is OSHMDSAUQVSTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-8-16(10-14(17)18)15(19)12-6-5-7-13(9-12)20-11(2)3/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,18).
What are the key properties of 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid?
2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).