(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide

C12H25N3O3S — CID 61163444

IUPAC(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCOCCCNC(=O)CN(C)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H25N3O3S/c1-15(12(17)10(13)5-8-19-3)9-11(16)14-6-4-7-18-2/h10H,4-9,13H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZJOVYJRCEODDMY-JTQLQIEISA-N
MW291.42 g/mol
LogP-0.32
Rot. Bonds10

About (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 61163444) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID61163444
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCOCCCNC(=O)CN(C)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H25N3O3S/c1-15(12(17)10(13)5-8-19-3)9-11(16)14-6-4-7-18-2/h10H,4-9,13H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZJOVYJRCEODDMY-JTQLQIEISA-N
XLogP-0.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide with MolForge

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Related Compounds

4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 64890489
(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,4-dimethylpentanamide
CID 61163445
2-amino-4-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbutanamide
CID 62474499
2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylhexanamide
CID 54873029
(2R)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylpentanamide
CID 93373594
2-amino-4-methoxy-N-methyl-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 62472504
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 60707643
2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,3-dimethylpentanamide
CID 54874167
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 61165285
(2R)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-2-phenylacetamide
CID 61163818
2-amino-5-methoxy-N-(6-methylsulfanylhexyl)pentanamide
CID 114125405
(2R)-2-amino-N-methoxy-N-methyl-4-methylsulfanylbutanamide
CID 104908209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide (CID 61163444) is (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide is COCCCNC(=O)CN(C)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is ZJOVYJRCEODDMY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-15(12(17)10(13)5-8-19-3)9-11(16)14-6-4-7-18-2/h10H,4-9,13H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 291.42 g/mol, XLogP of -0.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 61163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).