2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide

C11H23N3O2S2 — CID 91008719

IUPAC2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
SMILESCNC(CSSCC(NC(C)C)C(C)=O)C(N)=O
InChIInChI=1S/C11H23N3O2S2/c1-7(2)14-9(8(3)15)5-17-18-6-10(13-4)11(12)16/h7,9-10,13-14H,5-6H2,1-4H3,(H2,12,16)
InChIKeyBLXYKGYHYJRNRL-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.40
Rot. Bonds10

About 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide

2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide (PubChem CID 91008719) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide.

Molecular Properties

Compound Name2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
PubChem CID91008719
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
SMILESCNC(CSSCC(NC(C)C)C(C)=O)C(N)=O
InChIInChI=1S/C11H23N3O2S2/c1-7(2)14-9(8(3)15)5-17-18-6-10(13-4)11(12)16/h7,9-10,13-14H,5-6H2,1-4H3,(H2,12,16)
InChIKeyBLXYKGYHYJRNRL-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.40
H-Bond Donors ≤ 53
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

2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982
(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
2-(propan-2-ylamino)butanediamide
CID 66427979
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
2,5-bis(methylamino)hexanediamide
CID 66221520
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide?
The IUPAC name of 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide (CID 91008719) is 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide.
What is the SMILES notation for 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide?
The canonical SMILES for 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide is CNC(CSSCC(NC(C)C)C(C)=O)C(N)=O.
What is the InChIKey of 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide?
The InChIKey is BLXYKGYHYJRNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-7(2)14-9(8(3)15)5-17-18-6-10(13-4)11(12)16/h7,9-10,13-14H,5-6H2,1-4H3,(H2,12,16).
What are the key properties of 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide?
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide has a molecular weight of 293.46 g/mol, XLogP of 0.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide is sourced from PubChem (CID 91008719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).