(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide

C12H26N2OS — CID 103833178

IUPAC(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide
SMILESCCSCCC(C)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H26N2OS/c1-5-9(3)11(13)12(15)14-10(4)7-8-16-6-2/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t9-,10?,11-/m0/s1
InChIKeyHUZGGXIVMRTMQX-JRUYECLLSA-N
MW246.42 g/mol
LogP2.01
Rot. Bonds8

About (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide

(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide (PubChem CID 103833178) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide
PubChem CID103833178
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide
SMILESCCSCCC(C)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H26N2OS/c1-5-9(3)11(13)12(15)14-10(4)7-8-16-6-2/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t9-,10?,11-/m0/s1
InChIKeyHUZGGXIVMRTMQX-JRUYECLLSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
2-amino-N-(4-ethylsulfanylbutan-2-yl)butanamide
CID 115734470
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
2-amino-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 119756305
(2S)-2-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-methylpentanamide
CID 107218532
(2S)-2-amino-N-heptan-2-yl-3-methylpentanamide
CID 61173881
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-4-methylpentanamide
CID 113266963
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
(2S,3S)-2-amino-3-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472767
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide (CID 103833178) is (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide is CCSCCC(C)NC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide?
The InChIKey is HUZGGXIVMRTMQX-JRUYECLLSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-5-9(3)11(13)12(15)14-10(4)7-8-16-6-2/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide has a molecular weight of 246.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide is sourced from PubChem (CID 103833178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).