(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

C17H27NO5 — CID 68525952

IUPAC(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C13H18O2.C4H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2(6)3(5)4(7)8/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-3,6H,5H2,1H3,(H,7,8)/t;2-,3+/m.1/s1
InChIKeyRCPJQQHSQDPOES-RCROYASPSA-N
MW325.41 g/mol
LogP1.85
Rot. Bonds6

About (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 68525952) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID68525952
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C13H18O2.C4H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2(6)3(5)4(7)8/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-3,6H,5H2,1H3,(H,7,8)/t;2-,3+/m.1/s1
InChIKeyRCPJQQHSQDPOES-RCROYASPSA-N
XLogP1.85
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 68525952) is (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.C[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is RCPJQQHSQDPOES-RCROYASPSA-N. The full InChI is InChI=1S/C13H18O2.C4H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2(6)3(5)4(7)8/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-3,6H,5H2,1H3,(H,7,8)/t;2-,3+/m.1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 68525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).