[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium

C21H44N3O3+ — CID 174314737

IUPAC[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCC(C)(C)N[C@@H](CCCCNC(=O)C[C@@H](O)C[N+](C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C21H43N3O3/c1-20(2,3)19(27)17(23-21(4,5)6)12-10-11-13-22-18(26)14-16(25)15-24(7,8)9/h16-17,23,25H,10-15H2,1-9H3/p+1/t16-,17+/m1/s1
InChIKeyOQCCSBZXFIWDKX-SJORKVTESA-O
MW386.60 g/mol
LogP2.10
Rot. Bonds11

About [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium

[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium (PubChem CID 174314737) has the molecular formula C21H44N3O3+ and a molecular weight of 386.60 g/mol. Its IUPAC name is [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
PubChem CID174314737
Molecular FormulaC21H44N3O3+
Molecular Weight386.60 g/mol
Exact Mass386.34
IUPAC Name[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCC(C)(C)N[C@@H](CCCCNC(=O)C[C@@H](O)C[N+](C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C21H43N3O3/c1-20(2,3)19(27)17(23-21(4,5)6)12-10-11-13-22-18(26)14-16(25)15-24(7,8)9/h16-17,23,25H,10-15H2,1-9H3/p+1/t16-,17+/m1/s1
InChIKeyOQCCSBZXFIWDKX-SJORKVTESA-O
XLogP2.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
(4S)-4-(tert-butylamino)-2,2-dimethyl-7-morpholin-4-ylheptan-3-one
CID 176762057
(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
CID 146394059
N-[1-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-6-[2,6-bis(tert-butylamino)hexanoylamino]-1-oxohexan-2-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide
CID 149439647
3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide
CID 141333201
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoicosanoic acid;N-[3-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-3-oxopropyl]dodecanamide;carbon dioxide
CID 163997973

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium (CID 174314737) is [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium is CC(C)(C)N[C@@H](CCCCNC(=O)C[C@@H](O)C[N+](C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The InChIKey is OQCCSBZXFIWDKX-SJORKVTESA-O. The full InChI is InChI=1S/C21H43N3O3/c1-20(2,3)19(27)17(23-21(4,5)6)12-10-11-13-22-18(26)14-16(25)15-24(7,8)9/h16-17,23,25H,10-15H2,1-9H3/p+1/t16-,17+/m1/s1.
What are the key properties of [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
[(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium has a molecular weight of 386.60 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 174314737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).