(2S)-2-[(4-octylbenzoyl)amino]propanoic acid

C18H27NO3 — CID 46197327

IUPAC(2S)-2-[(4-octylbenzoyl)amino]propanoic acid
SMILESCCCCCCCCc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17(20)19-14(2)18(21)22/h10-14H,3-9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyXAMJIBMGXRJRME-AWEZNQCLSA-N
MW305.42 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-[(4-octylbenzoyl)amino]propanoic acid

(2S)-2-[(4-octylbenzoyl)amino]propanoic acid (PubChem CID 46197327) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-2-[(4-octylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-octylbenzoyl)amino]propanoic acid
PubChem CID46197327
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2S)-2-[(4-octylbenzoyl)amino]propanoic acid
SMILESCCCCCCCCc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17(20)19-14(2)18(21)22/h10-14H,3-9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyXAMJIBMGXRJRME-AWEZNQCLSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-octylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-octylbenzoyl)amino]propanoic acid (CID 46197327) is (2S)-2-[(4-octylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-octylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-octylbenzoyl)amino]propanoic acid is CCCCCCCCc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-octylbenzoyl)amino]propanoic acid?
The InChIKey is XAMJIBMGXRJRME-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17(20)19-14(2)18(21)22/h10-14H,3-9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-octylbenzoyl)amino]propanoic acid?
(2S)-2-[(4-octylbenzoyl)amino]propanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-octylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46197327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).