(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C20H29F3N2O4 — CID 66923349

IUPAC(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyKSSHDSRUZZMQAH-IBGZPJMESA-N
MW418.46 g/mol
LogP4.58
Rot. Bonds12

About (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 66923349) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID66923349
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Name(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyKSSHDSRUZZMQAH-IBGZPJMESA-N
XLogP4.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 66923349) is (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is KSSHDSRUZZMQAH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 418.46 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 66923349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).