(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide

C12H26N2OS2 — CID 114125345

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
SMILESCSCCCCCCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H26N2OS2/c1-16-9-6-4-3-5-8-14-12(15)11(13)7-10-17-2/h11H,3-10,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNQOOGSQMHZPCQH-NSHDSACASA-N
MW278.49 g/mol
LogP2.11
Rot. Bonds11

About (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide (PubChem CID 114125345) has the molecular formula C12H26N2OS2 and a molecular weight of 278.49 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
PubChem CID114125345
Molecular FormulaC12H26N2OS2
Molecular Weight278.49 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
SMILESCSCCCCCCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H26N2OS2/c1-16-9-6-4-3-5-8-14-12(15)11(13)7-10-17-2/h11H,3-10,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNQOOGSQMHZPCQH-NSHDSACASA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
2-amino-5-methoxy-N-(6-methylsulfanylhexyl)pentanamide
CID 114125405
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
(2S)-2-amino-N-(4-ethoxybutyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119288799
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide (CID 114125345) is (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide is CSCCCCCCNC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide?
The InChIKey is NQOOGSQMHZPCQH-NSHDSACASA-N. The full InChI is InChI=1S/C12H26N2OS2/c1-16-9-6-4-3-5-8-14-12(15)11(13)7-10-17-2/h11H,3-10,13H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide has a molecular weight of 278.49 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide is sourced from PubChem (CID 114125345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).