(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid

C20H31NO4 — CID 90896292

IUPAC(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid
SMILESCCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyJIIPBCFIUGBDHZ-SFHVURJKSA-N
MW349.47 g/mol
LogP4.26
Rot. Bonds12

About (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid

(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid (PubChem CID 90896292) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid
PubChem CID90896292
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid
SMILESCCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyJIIPBCFIUGBDHZ-SFHVURJKSA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid (CID 90896292) is (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid is CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid?
The InChIKey is JIIPBCFIUGBDHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid has a molecular weight of 349.47 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-octoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 90896292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).