(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate

C17H19NO3 — CID 134931543

IUPAC(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
SMILESC[C@H](OC(c1ccccc1)c1ccccc1)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C17H19NO3/c1-12(15(18)17(19)20)21-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,18H2,1H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyFVJZUZYOCREALP-WFASDCNBSA-N
MW285.34 g/mol
LogP0.54
Rot. Bonds6

About (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate

(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate (PubChem CID 134931543) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
PubChem CID134931543
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
SMILESC[C@H](OC(c1ccccc1)c1ccccc1)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C17H19NO3/c1-12(15(18)17(19)20)21-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,18H2,1H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyFVJZUZYOCREALP-WFASDCNBSA-N
XLogP0.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate (CID 134931543) is (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate is C[C@H](OC(c1ccccc1)c1ccccc1)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate?
The InChIKey is FVJZUZYOCREALP-WFASDCNBSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(15(18)17(19)20)21-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,18H2,1H3,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate?
(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate has a molecular weight of 285.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate is sourced from PubChem (CID 134931543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).