4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid

C14H20N2O4 — CID 5275970

IUPAC4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1cc(C(=O)O)cc(N)c1NC(C)=O
InChIInChI=1S/C14H20N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFWHGOPBCXHOTDC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.49
Rot. Bonds6

About 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid

4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid (PubChem CID 5275970) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid
PubChem CID5275970
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1cc(C(=O)O)cc(N)c1NC(C)=O
InChIInChI=1S/C14H20N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFWHGOPBCXHOTDC-UHFFFAOYSA-N
XLogP2.49
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid?
The IUPAC name of 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid (CID 5275970) is 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid?
The canonical SMILES for 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid is CCC(CC)Oc1cc(C(=O)O)cc(N)c1NC(C)=O.
What is the InChIKey of 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid?
The InChIKey is FWHGOPBCXHOTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid?
4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-amino-5-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 5275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).