(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide

C20H32N2O3 — CID 142041291

IUPAC(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
SMILESCC(=O)[C@H](Cc1ccc(OCC(C)C)cc1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H32N2O3/c1-13(2)10-18(21)20(24)22-19(15(5)23)11-16-6-8-17(9-7-16)25-12-14(3)4/h6-9,13-14,18-19H,10-12,21H2,1-5H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyZKFRONPVLBFVDV-OALUTQOASA-N
MW348.49 g/mol
LogP2.71
Rot. Bonds10

About (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide

(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide (PubChem CID 142041291) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
PubChem CID142041291
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
SMILESCC(=O)[C@H](Cc1ccc(OCC(C)C)cc1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H32N2O3/c1-13(2)10-18(21)20(24)22-19(15(5)23)11-16-6-8-17(9-7-16)25-12-14(3)4/h6-9,13-14,18-19H,10-12,21H2,1-5H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyZKFRONPVLBFVDV-OALUTQOASA-N
XLogP2.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
(2R)-2-amino-4-methyl-N-[1-(4-methylphenoxy)propan-2-yl]pentanamide
CID 104903220
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
[4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium
CID 78225651
2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide
CID 11688441
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide (CID 142041291) is (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide is CC(=O)[C@H](Cc1ccc(OCC(C)C)cc1)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide?
The InChIKey is ZKFRONPVLBFVDV-OALUTQOASA-N. The full InChI is InChI=1S/C20H32N2O3/c1-13(2)10-18(21)20(24)22-19(15(5)23)11-16-6-8-17(9-7-16)25-12-14(3)4/h6-9,13-14,18-19H,10-12,21H2,1-5H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide?
(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide has a molecular weight of 348.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 142041291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).