(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid

C18H17NO6 — CID 132559777

IUPAC(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](O)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO6/c20-14(16(21)19-11-12-7-3-1-4-8-12)15(17(22)23)25-18(24)13-9-5-2-6-10-13/h1-10,14-15,20H,11H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyHAGRWDYVYWFULS-HUUCEWRRSA-N
MW343.33 g/mol
LogP0.97
Rot. Bonds7

About (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid

(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid (PubChem CID 132559777) has the molecular formula C18H17NO6 and a molecular weight of 343.33 g/mol. Its IUPAC name is (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid
PubChem CID132559777
Molecular FormulaC18H17NO6
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](O)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO6/c20-14(16(21)19-11-12-7-3-1-4-8-12)15(17(22)23)25-18(24)13-9-5-2-6-10-13/h1-10,14-15,20H,11H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyHAGRWDYVYWFULS-HUUCEWRRSA-N
XLogP0.97
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid (CID 132559777) is (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](O)C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid?
The InChIKey is HAGRWDYVYWFULS-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17NO6/c20-14(16(21)19-11-12-7-3-1-4-8-12)15(17(22)23)25-18(24)13-9-5-2-6-10-13/h1-10,14-15,20H,11H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid?
(2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid has a molecular weight of 343.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzoyloxy-4-(benzylamino)-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 132559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).