(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate

C21H40N2O3 — CID 174209238

IUPAC(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate
SMILESCC[C@H](NC[C@@H](CC(=O)OC1CCCCC1C(C)C)CC(C)C)C(N)=O
InChIInChI=1S/C21H40N2O3/c1-6-18(21(22)25)23-13-16(11-14(2)3)12-20(24)26-19-10-8-7-9-17(19)15(4)5/h14-19,23H,6-13H2,1-5H3,(H2,22,25)/t16-,17?,18+,19?/m1/s1
InChIKeyGVMDNRZGYKQVDY-RRENTHDGSA-N
MW368.56 g/mol
LogP3.65
Rot. Bonds11

About (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate

(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate (PubChem CID 174209238) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate.

Molecular Properties

Compound Name(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate
PubChem CID174209238
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate
SMILESCC[C@H](NC[C@@H](CC(=O)OC1CCCCC1C(C)C)CC(C)C)C(N)=O
InChIInChI=1S/C21H40N2O3/c1-6-18(21(22)25)23-13-16(11-14(2)3)12-20(24)26-19-10-8-7-9-17(19)15(4)5/h14-19,23H,6-13H2,1-5H3,(H2,22,25)/t16-,17?,18+,19?/m1/s1
InChIKeyGVMDNRZGYKQVDY-RRENTHDGSA-N
XLogP3.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
CID 163686516
ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387093
[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
CID 156791769
butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387047
ethyl 2-(2-propan-2-ylcyclohexyl)acetate
CID 58689217
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
ethyl 3-hydroxy-4-[(2-propan-2-ylcyclohexyl)amino]butanoate
CID 103261980
2-[(4-ethylcyclohexyl)methylamino]butanamide
CID 62901748
2-methyl-3-oxo-3-(2-propan-2-ylcyclopentyl)oxypropane-1-sulfonate
CID 140759317
methyl (2S)-2-(2-ethylbutylamino)propanoate
CID 43723607
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
2-(2-cyclobutylethylamino)butanamide
CID 115688602

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate?
The IUPAC name of (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate (CID 174209238) is (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate.
What is the SMILES notation for (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate?
The canonical SMILES for (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate is CC[C@H](NC[C@@H](CC(=O)OC1CCCCC1C(C)C)CC(C)C)C(N)=O.
What is the InChIKey of (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate?
The InChIKey is GVMDNRZGYKQVDY-RRENTHDGSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-6-18(21(22)25)23-13-16(11-14(2)3)12-20(24)26-19-10-8-7-9-17(19)15(4)5/h14-19,23H,6-13H2,1-5H3,(H2,22,25)/t16-,17?,18+,19?/m1/s1.
What are the key properties of (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate?
(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate has a molecular weight of 368.56 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate is sourced from PubChem (CID 174209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).