3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid

C9H18N2O4S — CID 175337851

IUPAC3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid
SMILESC=CC(=O)NC(CC)C(N)(CC)S(=O)(=O)O
InChIInChI=1S/C9H18N2O4S/c1-4-7(11-8(12)5-2)9(10,6-3)16(13,14)15/h5,7H,2,4,6,10H2,1,3H3,(H,11,12)(H,13,14,15)
InChIKeyKLDQEPDIOZUNOH-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.02
Rot. Bonds6

About 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid

3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid (PubChem CID 175337851) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid
PubChem CID175337851
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid
SMILESC=CC(=O)NC(CC)C(N)(CC)S(=O)(=O)O
InChIInChI=1S/C9H18N2O4S/c1-4-7(11-8(12)5-2)9(10,6-3)16(13,14)15/h5,7H,2,4,6,10H2,1,3H3,(H,11,12)(H,13,14,15)
InChIKeyKLDQEPDIOZUNOH-UHFFFAOYSA-N
XLogP0.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid?
The IUPAC name of 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid (CID 175337851) is 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid.
What is the SMILES notation for 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid?
The canonical SMILES for 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid is C=CC(=O)NC(CC)C(N)(CC)S(=O)(=O)O.
What is the InChIKey of 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid?
The InChIKey is KLDQEPDIOZUNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-4-7(11-8(12)5-2)9(10,6-3)16(13,14)15/h5,7H,2,4,6,10H2,1,3H3,(H,11,12)(H,13,14,15).
What are the key properties of 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid?
3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(prop-2-enoylamino)hexane-3-sulfonic acid is sourced from PubChem (CID 175337851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).