(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide

C18H28N2O3 — CID 122467823

IUPAC(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(C)=O
InChIInChI=1S/C18H28N2O3/c1-13(21)16(12-23-18(2,3)4)20-17(22)15(19-5)11-14-9-7-6-8-10-14/h6-10,15-16,19H,11-12H2,1-5H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyQMTUUCRYMQJTOZ-HOTGVXAUSA-N
MW320.43 g/mol
LogP1.71
Rot. Bonds8

About (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide

(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide (PubChem CID 122467823) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide
PubChem CID122467823
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(C)=O
InChIInChI=1S/C18H28N2O3/c1-13(21)16(12-23-18(2,3)4)20-17(22)15(19-5)11-14-9-7-6-8-10-14/h6-10,15-16,19H,11-12H2,1-5H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyQMTUUCRYMQJTOZ-HOTGVXAUSA-N
XLogP1.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2R)-2-(methylamino)-3-phosphanylpropanoyl]amino]-3-phenylpropanamide
CID 118910669
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
CID 54428006
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
N-methyl-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-amine
CID 105084518
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide (CID 122467823) is (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(C)=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide?
The InChIKey is QMTUUCRYMQJTOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(21)16(12-23-18(2,3)4)20-17(22)15(19-5)11-14-9-7-6-8-10-14/h6-10,15-16,19H,11-12H2,1-5H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide?
(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide has a molecular weight of 320.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 122467823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).