(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide

C10H18N2OS — CID 103950389

IUPAC(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide
SMILESC#CCC(C)NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H18N2OS/c1-4-5-8(2)12-10(13)9(11)6-7-14-3/h1,8-9H,5-7,11H2,2-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyFKYQDAUWVKMTTD-GKAPJAKFSA-N
MW214.33 g/mol
LogP0.59
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide

(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide (PubChem CID 103950389) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide
PubChem CID103950389
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide
SMILESC#CCC(C)NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H18N2OS/c1-4-5-8(2)12-10(13)9(11)6-7-14-3/h1,8-9H,5-7,11H2,2-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyFKYQDAUWVKMTTD-GKAPJAKFSA-N
XLogP0.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide
CID 115976489
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119262982
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-4-methylsulfanylbutanamide
CID 104908942
(2S)-2-amino-N-(4-methoxybutan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119313160
[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
CID 74765781
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103832925
(2R)-2-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methylsulfanylbutanamide
CID 106349776
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
(2R)-2-amino-4-methylsulfanyl-N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 89085990
(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 61156330
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide (CID 103950389) is (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide is C#CCC(C)NC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide?
The InChIKey is FKYQDAUWVKMTTD-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-4-5-8(2)12-10(13)9(11)6-7-14-3/h1,8-9H,5-7,11H2,2-3H3,(H,12,13)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide?
(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide has a molecular weight of 214.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide is sourced from PubChem (CID 103950389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).