(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid

C11H13NO5 — CID 123310033

IUPAC(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid
SMILESN[C@H](C(=O)O)C(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(9(13)14)11(17,10(15)16)6-7-4-2-1-3-5-7/h1-5,8,17H,6,12H2,(H,13,14)(H,15,16)/t8-,11?/m1/s1
InChIKeyWKMISARKAWMWQX-RZZZFEHKSA-N
MW239.23 g/mol
LogP-0.54
Rot. Bonds5

About (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid

(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid (PubChem CID 123310033) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid
PubChem CID123310033
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid
SMILESN[C@H](C(=O)O)C(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(9(13)14)11(17,10(15)16)6-7-4-2-1-3-5-7/h1-5,8,17H,6,12H2,(H,13,14)(H,15,16)/t8-,11?/m1/s1
InChIKeyWKMISARKAWMWQX-RZZZFEHKSA-N
XLogP-0.54
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid?
The IUPAC name of (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid (CID 123310033) is (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid.
What is the SMILES notation for (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid?
The canonical SMILES for (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid is N[C@H](C(=O)O)C(O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid?
The InChIKey is WKMISARKAWMWQX-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H13NO5/c12-8(9(13)14)11(17,10(15)16)6-7-4-2-1-3-5-7/h1-5,8,17H,6,12H2,(H,13,14)(H,15,16)/t8-,11?/m1/s1.
What are the key properties of (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid?
(3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid has a molecular weight of 239.23 g/mol, XLogP of -0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-benzyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 123310033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).