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

C16H24N2O4 — CID 51355980

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-2-3-9-13(16(21)22)18-15(20)14(19)12(17)10-11-7-5-4-6-8-11/h4-8,12-14,19H,2-3,9-10,17H2,1H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeySVYBIBUBSIRAHX-RDBSUJKOSA-N
MW308.38 g/mol
LogP0.68
Rot. Bonds9

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

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid (PubChem CID 51355980) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid
PubChem CID51355980
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-2-3-9-13(16(21)22)18-15(20)14(19)12(17)10-11-7-5-4-6-8-11/h4-8,12-14,19H,2-3,9-10,17H2,1H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeySVYBIBUBSIRAHX-RDBSUJKOSA-N
XLogP0.68
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.68
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]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid (CID 51355980) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid?
The InChIKey is SVYBIBUBSIRAHX-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-3-9-13(16(21)22)18-15(20)14(19)12(17)10-11-7-5-4-6-8-11/h4-8,12-14,19H,2-3,9-10,17H2,1H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]hexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 0.68, 9 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]hexanoic acid is sourced from PubChem (CID 51355980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).