benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate

C25H40N2O4 — CID 67913095

IUPACbenzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
SMILESCCC[C@@H](C(=O)OCc1ccccc1)C(CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C25H40N2O4/c1-8-12-19(24(30)31-16-18-13-10-9-11-14-18)20(15-17(2)3)22(28)27-21(23(29)26-7)25(4,5)6/h9-11,13-14,17,19-21H,8,12,15-16H2,1-7H3,(H,26,29)(H,27,28)/t19-,20?,21-/m1/s1
InChIKeyPWDDPXXRJFSNOA-GIBKCMNESA-N
MW432.61 g/mol
LogP4.09
Rot. Bonds11

About benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate

benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate (PubChem CID 67913095) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
PubChem CID67913095
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Namebenzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
SMILESCCC[C@@H](C(=O)OCc1ccccc1)C(CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C25H40N2O4/c1-8-12-19(24(30)31-16-18-13-10-9-11-14-18)20(15-17(2)3)22(28)27-21(23(29)26-7)25(4,5)6/h9-11,13-14,17,19-21H,8,12,15-16H2,1-7H3,(H,26,29)(H,27,28)/t19-,20?,21-/m1/s1
InChIKeyPWDDPXXRJFSNOA-GIBKCMNESA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
CID 59913882
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
CID 57031229
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate?
The IUPAC name of benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate (CID 67913095) is benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate.
What is the SMILES notation for benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate?
The canonical SMILES for benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate is CCC[C@@H](C(=O)OCc1ccccc1)C(CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate?
The InChIKey is PWDDPXXRJFSNOA-GIBKCMNESA-N. The full InChI is InChI=1S/C25H40N2O4/c1-8-12-19(24(30)31-16-18-13-10-9-11-14-18)20(15-17(2)3)22(28)27-21(23(29)26-7)25(4,5)6/h9-11,13-14,17,19-21H,8,12,15-16H2,1-7H3,(H,26,29)(H,27,28)/t19-,20?,21-/m1/s1.
What are the key properties of benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate?
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate has a molecular weight of 432.61 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate is sourced from PubChem (CID 67913095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).