(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid

C26H29NO3 — CID 142760052

IUPAC(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H29NO3/c28-24(23(25(29)30)13-17-4-2-1-3-5-17)27-22-8-6-21(7-9-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-9,18-20,23H,10-16H2,(H,27,28)(H,29,30)/t18?,19?,20?,23-,26?/m0/s1
InChIKeyLSNDNLOUGBTBRL-KROKWJMESA-N
MW403.52 g/mol
LogP5.04
Rot. Bonds6

About (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid

(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid (PubChem CID 142760052) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
PubChem CID142760052
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H29NO3/c28-24(23(25(29)30)13-17-4-2-1-3-5-17)27-22-8-6-21(7-9-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-9,18-20,23H,10-16H2,(H,27,28)(H,29,30)/t18?,19?,20?,23-,26?/m0/s1
InChIKeyLSNDNLOUGBTBRL-KROKWJMESA-N
XLogP5.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid?
The IUPAC name of (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid (CID 142760052) is (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid is O=C(O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid?
The InChIKey is LSNDNLOUGBTBRL-KROKWJMESA-N. The full InChI is InChI=1S/C26H29NO3/c28-24(23(25(29)30)13-17-4-2-1-3-5-17)27-22-8-6-21(7-9-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-9,18-20,23H,10-16H2,(H,27,28)(H,29,30)/t18?,19?,20?,23-,26?/m0/s1.
What are the key properties of (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid?
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid has a molecular weight of 403.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid is sourced from PubChem (CID 142760052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).