(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid

C18H29NO3 — CID 46866186

IUPAC(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-14-22-16-10-8-15(9-11-16)12-13-18(2,19)17(20)21/h8-11H,3-7,12-14,19H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyHBEUHDJEXSWDPB-SFHVURJKSA-N
MW307.43 g/mol
LogP3.77
Rot. Bonds11

About (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid

(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid (PubChem CID 46866186) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid
PubChem CID46866186
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-14-22-16-10-8-15(9-11-16)12-13-18(2,19)17(20)21/h8-11H,3-7,12-14,19H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyHBEUHDJEXSWDPB-SFHVURJKSA-N
XLogP3.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.77
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-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid (CID 46866186) is (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid is CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The InChIKey is HBEUHDJEXSWDPB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-4-5-6-7-14-22-16-10-8-15(9-11-16)12-13-18(2,19)17(20)21/h8-11H,3-7,12-14,19H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
(2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid has a molecular weight of 307.43 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-heptoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 46866186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).