(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid

C18H27NO4 — CID 134179072

IUPAC(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyICRSRJPPVADSGE-INIZCTEOSA-N
MW321.42 g/mol
LogP3.48
Rot. Bonds10

About (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 134179072) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID134179072
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyICRSRJPPVADSGE-INIZCTEOSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.48
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)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid (CID 134179072) is (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid is CCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is ICRSRJPPVADSGE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 134179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).