2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid

C10H18N2O5S — CID 79264585

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N2O5S/c1-3-5-12(7-9(13)14)10(15)8(11)4-6-18(2,16)17/h3,8H,1,4-7,11H2,2H3,(H,13,14)
InChIKeyLVVLGQHSFQTLEU-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.15
Rot. Bonds8

About 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid

2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid (PubChem CID 79264585) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid
PubChem CID79264585
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H18N2O5S/c1-3-5-12(7-9(13)14)10(15)8(11)4-6-18(2,16)17/h3,8H,1,4-7,11H2,2H3,(H,13,14)
InChIKeyLVVLGQHSFQTLEU-UHFFFAOYSA-N
XLogP-1.15
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid (CID 79264585) is 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid?
The InChIKey is LVVLGQHSFQTLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-3-5-12(7-9(13)14)10(15)8(11)4-6-18(2,16)17/h3,8H,1,4-7,11H2,2H3,(H,13,14).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid has a molecular weight of 278.33 g/mol, XLogP of -1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).