2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide

C10H18N2O3S — CID 115976489

IUPAC2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide
SMILESC#CCC(C)NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N2O3S/c1-4-5-8(2)12-10(13)9(11)6-7-16(3,14)15/h1,8-9H,5-7,11H2,2-3H3,(H,12,13)
InChIKeyAIHFDFZOGAGHNG-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.72
Rot. Bonds6

About 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide

2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide (PubChem CID 115976489) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide
PubChem CID115976489
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide
SMILESC#CCC(C)NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N2O3S/c1-4-5-8(2)12-10(13)9(11)6-7-16(3,14)15/h1,8-9H,5-7,11H2,2-3H3,(H,12,13)
InChIKeyAIHFDFZOGAGHNG-UHFFFAOYSA-N
XLogP-0.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-hydroxybutan-2-yl)-4-methylsulfonylbutanamide
CID 83178040
(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide
CID 103950389
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601
2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylbutanamide
CID 113288250
2-amino-N-(3-methylpentan-2-yl)-4-methylsulfonylbutanamide
CID 54950405
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-amino-N-(1-ethylsulfonylpropan-2-yl)pentanamide
CID 119325448
2-amino-4-methylsulfonyl-N-(1-pyrazol-1-ylpropan-2-yl)butanamide
CID 43695389
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide (CID 115976489) is 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide is C#CCC(C)NC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide?
The InChIKey is AIHFDFZOGAGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-4-5-8(2)12-10(13)9(11)6-7-16(3,14)15/h1,8-9H,5-7,11H2,2-3H3,(H,12,13).
What are the key properties of 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide?
2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide has a molecular weight of 246.33 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide is sourced from PubChem (CID 115976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).