(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide

C17H26N2O2 — CID 58071138

IUPAC(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC)C(N)=O
InChIInChI=1S/C17H26N2O2/c1-4-12(2)14(17(18)21)11-16(20)15(19-3)10-13-8-6-5-7-9-13/h5-9,12,14-15,19H,4,10-11H2,1-3H3,(H2,18,21)/t12-,14-,15-/m0/s1
InChIKeyVUBKTOUAXGKUSD-QEJZJMRPSA-N
MW290.41 g/mol
LogP1.92
Rot. Bonds9

About (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide

(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide (PubChem CID 58071138) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide
PubChem CID58071138
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC)C(N)=O
InChIInChI=1S/C17H26N2O2/c1-4-12(2)14(17(18)21)11-16(20)15(19-3)10-13-8-6-5-7-9-13/h5-9,12,14-15,19H,4,10-11H2,1-3H3,(H2,18,21)/t12-,14-,15-/m0/s1
InChIKeyVUBKTOUAXGKUSD-QEJZJMRPSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide?
The IUPAC name of (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide (CID 58071138) is (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide is CC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC)C(N)=O.
What is the InChIKey of (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide?
The InChIKey is VUBKTOUAXGKUSD-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-12(2)14(17(18)21)11-16(20)15(19-3)10-13-8-6-5-7-9-13/h5-9,12,14-15,19H,4,10-11H2,1-3H3,(H2,18,21)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide?
(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide has a molecular weight of 290.41 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58071138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).