1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C26H29NO4 — CID 12968364

IUPAC1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H29NO4/c28-23(25(30)31-26-14-17-11-18(15-26)13-19(12-17)16-26)22(20-7-3-1-4-8-20)27-24(29)21-9-5-2-6-10-21/h1-10,17-19,22-23,28H,11-16H2,(H,27,29)/t17?,18?,19?,22-,23+,26?/m0/s1
InChIKeyRUCOKELOLUUDQF-NSRGVXFNSA-N
MW419.52 g/mol
LogP4.03
Rot. Bonds6

About 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 12968364) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID12968364
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H29NO4/c28-23(25(30)31-26-14-17-11-18(15-26)13-19(12-17)16-26)22(20-7-3-1-4-8-20)27-24(29)21-9-5-2-6-10-21/h1-10,17-19,22-23,28H,11-16H2,(H,27,29)/t17?,18?,19?,22-,23+,26?/m0/s1
InChIKeyRUCOKELOLUUDQF-NSRGVXFNSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 12968364) is 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is RUCOKELOLUUDQF-NSRGVXFNSA-N. The full InChI is InChI=1S/C26H29NO4/c28-23(25(30)31-26-14-17-11-18(15-26)13-19(12-17)16-26)22(20-7-3-1-4-8-20)27-24(29)21-9-5-2-6-10-21/h1-10,17-19,22-23,28H,11-16H2,(H,27,29)/t17?,18?,19?,22-,23+,26?/m0/s1.
What are the key properties of 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 12968364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).