(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide

C13H23N3O2 — CID 113477462

IUPAC(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESC#CCC(CC)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-7-10(6-2)16-11(17)8-15-13(18)12(14)9(3)4/h1,9-10,12H,6-8,14H2,2-4H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeyUXUQGPSDUGTESO-KFJBMODSSA-N
MW253.35 g/mol
LogP0.00
Rot. Bonds7

About (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 113477462) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID113477462
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESC#CCC(CC)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-7-10(6-2)16-11(17)8-15-13(18)12(14)9(3)4/h1,9-10,12H,6-8,14H2,2-4H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeyUXUQGPSDUGTESO-KFJBMODSSA-N
XLogP0.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.00
H-Bond Donors ≤ 53
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-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961919
(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
CID 104864186
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
N-hex-5-yn-3-yl-2-propan-2-yloxyacetamide
CID 115647124
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
N-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
CID 103885028
2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
CID 174812403
(2S)-2-amino-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 61173876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide (CID 113477462) is (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide is C#CCC(CC)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is UXUQGPSDUGTESO-KFJBMODSSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-7-10(6-2)16-11(17)8-15-13(18)12(14)9(3)4/h1,9-10,12H,6-8,14H2,2-4H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 253.35 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 113477462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).