2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid

C8H18N2O4S — CID 23189977

IUPAC2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid
SMILESCCC(C)C(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyWQAIVLVCLNQTJB-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.64
Rot. Bonds6

About 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid

2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid (PubChem CID 23189977) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid
PubChem CID23189977
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid
SMILESCCC(C)C(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyWQAIVLVCLNQTJB-UHFFFAOYSA-N
XLogP-0.64
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 61179210
(2S)-2-amino-N-[2-(ethylsulfamoyl)ethyl]-3-methylpentanamide
CID 103833076
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
(2S)-2-amino-N-(4-hydroxybutyl)-3-methylpentanamide
CID 87554780
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
2-amino-N-[2-(methanesulfonamido)ethyl]-3-methylpentanamide;hydrochloride
CID 119704356
N-(2-acetamidoethyl)-2-amino-3-methylpentanamide
CID 43552884
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
(2S)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)pentanamide
CID 114137059
(2S)-2-amino-3-methyl-N-(2-methylsulfanylethyl)pentanamide
CID 63958849
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid (CID 23189977) is 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid is CCC(C)C(N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid?
The InChIKey is WQAIVLVCLNQTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid?
2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylpentanoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 23189977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).