5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid

C18H36N2O3S — CID 57211881

IUPAC5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
SMILESCC(C)(C)CCNCCC(=O)NCCSCCC(C)(C)CC(=O)O
InChIInChI=1S/C18H36N2O3S/c1-17(2,3)7-10-19-9-6-15(21)20-11-13-24-12-8-18(4,5)14-16(22)23/h19H,6-14H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyNENKZOFAYUFQQX-UHFFFAOYSA-N
MW360.56 g/mol
LogP3.14
Rot. Bonds13

About 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid

5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid (PubChem CID 57211881) has the molecular formula C18H36N2O3S and a molecular weight of 360.56 g/mol. Its IUPAC name is 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
PubChem CID57211881
Molecular FormulaC18H36N2O3S
Molecular Weight360.56 g/mol
Exact Mass360.24
IUPAC Name5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
SMILESCC(C)(C)CCNCCC(=O)NCCSCCC(C)(C)CC(=O)O
InChIInChI=1S/C18H36N2O3S/c1-17(2,3)7-10-19-9-6-15(21)20-11-13-24-12-8-18(4,5)14-16(22)23/h19H,6-14H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyNENKZOFAYUFQQX-UHFFFAOYSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
6-[[3-(ethylamino)-3-oxopropyl]amino]-4,4-dimethylhexanoic acid
CID 65287716
4-(3,3-dimethylbutylamino)butan-2-one
CID 115235867
6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
CID 65286127
N-(3,3-dimethylbutyl)butanamide
CID 115580246
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
CID 88559041
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
4-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylpentanamide
CID 106310917

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid?
The IUPAC name of 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid (CID 57211881) is 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid is CC(C)(C)CCNCCC(=O)NCCSCCC(C)(C)CC(=O)O.
What is the InChIKey of 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid?
The InChIKey is NENKZOFAYUFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3S/c1-17(2,3)7-10-19-9-6-15(21)20-11-13-24-12-8-18(4,5)14-16(22)23/h19H,6-14H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid?
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid has a molecular weight of 360.56 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 57211881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).