(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid

C19H22N2O4 — CID 54004466

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c20-15(11-13-7-3-1-4-8-13)17(22)18(23)21-16(19(24)25)12-14-9-5-2-6-10-14/h1-10,15-17,22H,11-12,20H2,(H,21,23)(H,24,25)/t15-,16+,17+/m1/s1
InChIKeyKNWCAYPQYZZNGF-IKGGRYGDSA-N
MW342.39 g/mol
LogP0.73
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 54004466) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID54004466
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c20-15(11-13-7-3-1-4-8-13)17(22)18(23)21-16(19(24)25)12-14-9-5-2-6-10-14/h1-10,15-17,22H,11-12,20H2,(H,21,23)(H,24,25)/t15-,16+,17+/m1/s1
InChIKeyKNWCAYPQYZZNGF-IKGGRYGDSA-N
XLogP0.73
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid (CID 54004466) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KNWCAYPQYZZNGF-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H22N2O4/c20-15(11-13-7-3-1-4-8-13)17(22)18(23)21-16(19(24)25)12-14-9-5-2-6-10-14/h1-10,15-17,22H,11-12,20H2,(H,21,23)(H,24,25)/t15-,16+,17+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 342.39 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54004466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).