(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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Related Compounds

(2S)-2-amino-3-hydroxy-3,3-diphenylpropanoic acid
CID 168862010
[(2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoyl] (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenylbutanoate
CID 57192957
(2R)-2-(diaminoamino)-2-hydroxy-3-phenylpropanoic acid
CID 66992934
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
3-benzamido-2-benzyl-2-hydroxy-3-phenylpropanoic acid
CID 70209365
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
CID 21197230
5-amino-2-hydroxy-2-methyl-6-phenylhexanoic acid
CID 21074196

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).