(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

C21H32N2O4 — CID 10523588

IUPAC(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)NC(C(=O)NCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-14(2)11-16(12-17(24)25)19(26)23-18(21(3,4)5)20(27)22-13-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t16-,18?/m1/s1
InChIKeyYPZNQWKCJABWGR-PYUWXLGESA-N
MW376.50 g/mol
LogP2.97
Rot. Bonds9

About (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 10523588) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID10523588
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)NC(C(=O)NCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-14(2)11-16(12-17(24)25)19(26)23-18(21(3,4)5)20(27)22-13-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t16-,18?/m1/s1
InChIKeyYPZNQWKCJABWGR-PYUWXLGESA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 72991474
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
CID 69484811
(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
CID 57031229
(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
CID 805106
(2R)-N-[(2S)-3,3-dimethyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 88504399
[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
CID 53427567
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 10523588) is (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is CC(C)C[C@H](CC(=O)O)C(=O)NC(C(=O)NCc1ccccc1)C(C)(C)C.
What is the InChIKey of (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is YPZNQWKCJABWGR-PYUWXLGESA-N. The full InChI is InChI=1S/C21H32N2O4/c1-14(2)11-16(12-17(24)25)19(26)23-18(21(3,4)5)20(27)22-13-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t16-,18?/m1/s1.
What are the key properties of (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 10523588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).