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

C11H12NO5- — CID 24916888

IUPAC(2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1
InChIKeyBYOBCYXURWDEDS-IUCAKERBSA-M
MW238.22 g/mol
LogP-3.32
Rot. Bonds6

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

(2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate (PubChem CID 24916888) has the molecular formula C11H12NO5- and a molecular weight of 238.22 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate
PubChem CID24916888
Molecular FormulaC11H12NO5-
Molecular Weight238.22 g/mol
Exact Mass238.07
IUPAC Name(2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1
InChIKeyBYOBCYXURWDEDS-IUCAKERBSA-M
XLogP-3.32
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate?
The IUPAC name of (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate (CID 24916888) is (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate is [NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate?
The InChIKey is BYOBCYXURWDEDS-IUCAKERBSA-M. The full InChI is InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate?
(2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate has a molecular weight of 238.22 g/mol, XLogP of -3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-phenylmethoxybutanedioate is sourced from PubChem (CID 24916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).