(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate

C18H36N2O3 — CID 91549710

IUPAC(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate
SMILESCC(C)CC(OC(=O)C(C)NC(C)(C)C)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-11(2)10-13(14(19)15(21)17(4,5)6)23-16(22)12(3)20-18(7,8)9/h11-14,20H,10,19H2,1-9H3
InChIKeyRIXUUAWKRPABDW-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.66
Rot. Bonds7

About (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate

(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate (PubChem CID 91549710) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate.

Molecular Properties

Compound Name(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate
PubChem CID91549710
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate
SMILESCC(C)CC(OC(=O)C(C)NC(C)(C)C)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-11(2)10-13(14(19)15(21)17(4,5)6)23-16(22)12(3)20-18(7,8)9/h11-14,20H,10,19H2,1-9H3
InChIKeyRIXUUAWKRPABDW-UHFFFAOYSA-N
XLogP2.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate with MolForge

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Related Compounds

[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium
CID 147165361
(2S)-2-(tert-butylamino)propanamide
CID 122595245
[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate
CID 126512663
2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid
CID 173104532
(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
CID 91314950
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
CID 121263476
3-amino-2,5,5-trimethyl-4-oxohexanoic acid
CID 130346585
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
2-hydroxy-N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]acetamide
CID 162785228
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
CID 134274101

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate?
The IUPAC name of (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate (CID 91549710) is (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate.
What is the SMILES notation for (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate?
The canonical SMILES for (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate is CC(C)CC(OC(=O)C(C)NC(C)(C)C)C(N)C(=O)C(C)(C)C.
What is the InChIKey of (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate?
The InChIKey is RIXUUAWKRPABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-11(2)10-13(14(19)15(21)17(4,5)6)23-16(22)12(3)20-18(7,8)9/h11-14,20H,10,19H2,1-9H3.
What are the key properties of (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate?
(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate has a molecular weight of 328.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate is sourced from PubChem (CID 91549710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).