(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione

C14H20N2O2 — CID 57124775

IUPAC(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyRWSFYDKUBVWQAI-RYUDHWBXSA-N
MW248.33 g/mol
LogP0.68
Rot. Bonds6

About (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione

(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione (PubChem CID 57124775) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
PubChem CID57124775
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyRWSFYDKUBVWQAI-RYUDHWBXSA-N
XLogP0.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-phenylpentane-2,3-dione
CID 20504562
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione?
The IUPAC name of (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione (CID 57124775) is (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione.
What is the SMILES notation for (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione?
The canonical SMILES for (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione is CC(C)[C@H](N)C(=O)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione?
The InChIKey is RWSFYDKUBVWQAI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15-16H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione?
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione has a molecular weight of 248.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione is sourced from PubChem (CID 57124775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).