(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-(methylamino)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58070963
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58071180
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-benzyl-3-hydroxy-3-(methylamino)propanamide
CID 174250147
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009

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).