2-acetamido-3-anthracen-9-ylpropanoic acid

C19H17NO3 — CID 54846693

IUPAC2-acetamido-3-anthracen-9-ylpropanoic acid
SMILESCC(=O)NC(Cc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C19H17NO3/c1-12(21)20-18(19(22)23)11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyMDICIKYLSUOLTO-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.12
Rot. Bonds4

About 2-acetamido-3-anthracen-9-ylpropanoic acid

2-acetamido-3-anthracen-9-ylpropanoic acid (PubChem CID 54846693) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-acetamido-3-anthracen-9-ylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-anthracen-9-ylpropanoic acid
PubChem CID54846693
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-acetamido-3-anthracen-9-ylpropanoic acid
SMILESCC(=O)NC(Cc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C19H17NO3/c1-12(21)20-18(19(22)23)11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyMDICIKYLSUOLTO-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid
CID 22796013
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
CID 94860689
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
2-acetamido-3-[2-(ethylamino)phenyl]propanoic acid
CID 22603328
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
1-anthracen-9-ylpropan-2-ylphosphonic acid
CID 160754255
3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
2-acetamido-N-naphthalen-1-yl-3-sulfanylpropanamide
CID 107768918

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-anthracen-9-ylpropanoic acid?
The IUPAC name of 2-acetamido-3-anthracen-9-ylpropanoic acid (CID 54846693) is 2-acetamido-3-anthracen-9-ylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-anthracen-9-ylpropanoic acid?
The canonical SMILES for 2-acetamido-3-anthracen-9-ylpropanoic acid is CC(=O)NC(Cc1c2ccccc2cc2ccccc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-anthracen-9-ylpropanoic acid?
The InChIKey is MDICIKYLSUOLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12(21)20-18(19(22)23)11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-acetamido-3-anthracen-9-ylpropanoic acid?
2-acetamido-3-anthracen-9-ylpropanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-anthracen-9-ylpropanoic acid is sourced from PubChem (CID 54846693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).