(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide

C12H22N2O — CID 104864186

IUPAC(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
SMILESC#CCC(CC)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H22N2O/c1-5-8-10(7-3)14-12(15)11(13)9(4)6-2/h1,9-11H,6-8,13H2,2-4H3,(H,14,15)/t9-,10?,11-/m0/s1
InChIKeyADMJRWQDRDIPIL-JRUYECLLSA-N
MW210.32 g/mol
LogP1.28
Rot. Bonds6

About (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide

(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide (PubChem CID 104864186) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
PubChem CID104864186
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
SMILESC#CCC(CC)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C12H22N2O/c1-5-8-10(7-3)14-12(15)11(13)9(4)6-2/h1,9-11H,6-8,13H2,2-4H3,(H,14,15)/t9-,10?,11-/m0/s1
InChIKeyADMJRWQDRDIPIL-JRUYECLLSA-N
XLogP1.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 113477462
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
CID 160584478
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylpentanamide
CID 61246451
2-amino-N-(1-cyanobutan-2-yl)propanamide
CID 62647087
(2S,3S)-2-amino-3-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472767
(2S)-2-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-methylpentanamide
CID 107218532
[(2S,3S)-2-amino-3-methylpentanoyl]carbamic acid
CID 139812366
methyl 2-[(2-amino-3-methylpentanoyl)amino]butanoate
CID 119709055
(2S,3R)-2-amino-N-hydroxy-3-methylpentanamide
CID 129369774

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide (CID 104864186) is (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide is C#CCC(CC)NC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide?
The InChIKey is ADMJRWQDRDIPIL-JRUYECLLSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-8-10(7-3)14-12(15)11(13)9(4)6-2/h1,9-11H,6-8,13H2,2-4H3,(H,14,15)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide?
(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide has a molecular weight of 210.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide is sourced from PubChem (CID 104864186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).