(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid

C22H43NO5S2 — CID 169051647

IUPAC(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid
SMILESCC(C)(C)CCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCC(C)(C)C
InChIInChI=1S/C22H43NO5S2/c1-20(2,3)10-13-28-15-14-27-12-9-17(24)23-18(19(25)26)22(7,8)30-29-16-11-21(4,5)6/h18H,9-16H2,1-8H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyDVDKGPMJMALDEO-GOSISDBHSA-N
MW465.72 g/mol
LogP5.01
Rot. Bonds15

About (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid

(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid (PubChem CID 169051647) has the molecular formula C22H43NO5S2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid
PubChem CID169051647
Molecular FormulaC22H43NO5S2
Molecular Weight465.72 g/mol
Exact Mass465.26
IUPAC Name(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid
SMILESCC(C)(C)CCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCC(C)(C)C
InChIInChI=1S/C22H43NO5S2/c1-20(2,3)10-13-28-15-14-27-12-9-17(24)23-18(19(25)26)22(7,8)30-29-16-11-21(4,5)6/h18H,9-16H2,1-8H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyDVDKGPMJMALDEO-GOSISDBHSA-N
XLogP5.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid
CID 163431021
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-propan-2-ylpropanamide
CID 155795090
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
CID 176880291
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
CID 89118270
1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
CID 89088129
3-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,2-dimethylpropyl)propanamide
CID 168855323
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]propanoic acid
CID 156877122
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid (CID 169051647) is (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid is CC(C)(C)CCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCC(C)(C)C.
What is the InChIKey of (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid?
The InChIKey is DVDKGPMJMALDEO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H43NO5S2/c1-20(2,3)10-13-28-15-14-27-12-9-17(24)23-18(19(25)26)22(7,8)30-29-16-11-21(4,5)6/h18H,9-16H2,1-8H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid?
(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid has a molecular weight of 465.72 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 169051647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).