(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid

C19H31NO3 — CID 46866185

IUPAC(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIInChI=1S/C19H31NO3/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-19(2,20)15-18(21)22/h8-11H,3-7,12-15,20H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKeyVBYQVUKISPYLQE-IBGZPJMESA-N
MW321.46 g/mol
LogP4.16
Rot. Bonds12

About (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid

(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid (PubChem CID 46866185) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid
PubChem CID46866185
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIInChI=1S/C19H31NO3/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-19(2,20)15-18(21)22/h8-11H,3-7,12-15,20H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKeyVBYQVUKISPYLQE-IBGZPJMESA-N
XLogP4.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.16
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 (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid?
The IUPAC name of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid (CID 46866185) is (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid.
What is the SMILES notation for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid?
The canonical SMILES for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid is CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid?
The InChIKey is VBYQVUKISPYLQE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31NO3/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-19(2,20)15-18(21)22/h8-11H,3-7,12-15,20H2,1-2H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid?
(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid has a molecular weight of 321.46 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentanoic acid is sourced from PubChem (CID 46866185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).