(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide

C14H30N2OS2 — CID 88782162

IUPAC(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide
SMILESCCCCCCCCN[C@@H](CCSC)C(=O)N(C)S
InChIInChI=1S/C14H30N2OS2/c1-4-5-6-7-8-9-11-15-13(10-12-19-3)14(17)16(2)18/h13,15,18H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyMSSMZTDCHMJGQP-ZDUSSCGKSA-N
MW306.54 g/mol
LogP3.36
Rot. Bonds12

About (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide

(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide (PubChem CID 88782162) has the molecular formula C14H30N2OS2 and a molecular weight of 306.54 g/mol. Its IUPAC name is (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide
PubChem CID88782162
Molecular FormulaC14H30N2OS2
Molecular Weight306.54 g/mol
Exact Mass306.18
IUPAC Name(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide
SMILESCCCCCCCCN[C@@H](CCSC)C(=O)N(C)S
InChIInChI=1S/C14H30N2OS2/c1-4-5-6-7-8-9-11-15-13(10-12-19-3)14(17)16(2)18/h13,15,18H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyMSSMZTDCHMJGQP-ZDUSSCGKSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
CID 174835481
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
CID 137397755
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743
2-(tridecylamino)octanamide
CID 154123950
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-N,N-dibutyl-2-(dodecylamino)pentanediamide
CID 129308152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide?
The IUPAC name of (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide (CID 88782162) is (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide.
What is the SMILES notation for (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide?
The canonical SMILES for (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide is CCCCCCCCN[C@@H](CCSC)C(=O)N(C)S.
What is the InChIKey of (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide?
The InChIKey is MSSMZTDCHMJGQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H30N2OS2/c1-4-5-6-7-8-9-11-15-13(10-12-19-3)14(17)16(2)18/h13,15,18H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide?
(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide has a molecular weight of 306.54 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide is sourced from PubChem (CID 88782162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).