(2R,3R)-2-azaniumyl-3-phenylbutanoate

C10H13NO2 — CID 6951461

IUPAC(2R,3R)-2-azaniumyl-3-phenylbutanoate
SMILESC[C@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m1/s1
InChIKeyIRZQDMYEJPNDEN-VXNVDRBHSA-N
MW179.22 g/mol
LogP-0.85
Rot. Bonds3

About (2R,3R)-2-azaniumyl-3-phenylbutanoate

(2R,3R)-2-azaniumyl-3-phenylbutanoate (PubChem CID 6951461) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2R,3R)-2-azaniumyl-3-phenylbutanoate.

Molecular Properties

Compound Name(2R,3R)-2-azaniumyl-3-phenylbutanoate
PubChem CID6951461
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2R,3R)-2-azaniumyl-3-phenylbutanoate
SMILESC[C@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m1/s1
InChIKeyIRZQDMYEJPNDEN-VXNVDRBHSA-N
XLogP-0.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
CID 134931543
(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate
CID 7345418
cesium 2-phenylpropanoate
CID 23721405
azanium 2-phenylpropanoate
CID 146635852
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
2-methyl-3-phenylbutanoic acid
CID 29759
(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
CID 139069403
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-azaniumyl-3-phenylbutanoate?
The IUPAC name of (2R,3R)-2-azaniumyl-3-phenylbutanoate (CID 6951461) is (2R,3R)-2-azaniumyl-3-phenylbutanoate.
What is the SMILES notation for (2R,3R)-2-azaniumyl-3-phenylbutanoate?
The canonical SMILES for (2R,3R)-2-azaniumyl-3-phenylbutanoate is C[C@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R,3R)-2-azaniumyl-3-phenylbutanoate?
The InChIKey is IRZQDMYEJPNDEN-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m1/s1.
What are the key properties of (2R,3R)-2-azaniumyl-3-phenylbutanoate?
(2R,3R)-2-azaniumyl-3-phenylbutanoate has a molecular weight of 179.22 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-azaniumyl-3-phenylbutanoate is sourced from PubChem (CID 6951461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).