(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid

C9H17N3O4S — CID 22893113

IUPAC(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid
SMILESC=C(C)C[C@H](N)C(=O)NCC#N.CS(=O)(=O)O
InChIInChI=1S/C8H13N3O.CH4O3S/c1-6(2)5-7(10)8(12)11-4-3-9;1-5(2,3)4/h7H,1,4-5,10H2,2H3,(H,11,12);1H3,(H,2,3,4)/t7-;/m0./s1
InChIKeySYIWZWWGKLHVPT-FJXQXJEOSA-N
MW263.32 g/mol
LogP-0.58
Rot. Bonds4

About (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid

(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid (PubChem CID 22893113) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid
PubChem CID22893113
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid
SMILESC=C(C)C[C@H](N)C(=O)NCC#N.CS(=O)(=O)O
InChIInChI=1S/C8H13N3O.CH4O3S/c1-6(2)5-7(10)8(12)11-4-3-9;1-5(2,3)4/h7H,1,4-5,10H2,2H3,(H,11,12);1H3,(H,2,3,4)/t7-;/m0./s1
InChIKeySYIWZWWGKLHVPT-FJXQXJEOSA-N
XLogP-0.58
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-amino-4-methylpent-4-enoyl]amino]acetic acid
CID 142050600
2-amino-N-(cyanomethyl)-3-methylbutanamide
CID 61253488
[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid
CID 87849237
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
CID 91443950
2-amino-N-(cyanomethyl)-5-methoxypentanamide
CID 81089065
(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
2-bromo-N-(cyanomethyl)-3-methylbutanamide
CID 61207319
3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
CID 79550317
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one
CID 114477865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid (CID 22893113) is (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid is C=C(C)C[C@H](N)C(=O)NCC#N.CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid?
The InChIKey is SYIWZWWGKLHVPT-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H13N3O.CH4O3S/c1-6(2)5-7(10)8(12)11-4-3-9;1-5(2,3)4/h7H,1,4-5,10H2,2H3,(H,11,12);1H3,(H,2,3,4)/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid?
(2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid has a molecular weight of 263.32 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-4-methylpent-4-enamide;methanesulfonic acid is sourced from PubChem (CID 22893113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).