5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid

C14H17N3O4S — CID 23599550

IUPAC5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid
SMILESNC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O4S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyXZSAAWZHALAUCK-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.98
Rot. Bonds7

About 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid

5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid (PubChem CID 23599550) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid
PubChem CID23599550
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid
SMILESNC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O4S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyXZSAAWZHALAUCK-UHFFFAOYSA-N
XLogP0.98
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid?
The IUPAC name of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid (CID 23599550) is 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid?
The canonical SMILES for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid is NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1.
What is the InChIKey of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid?
The InChIKey is XZSAAWZHALAUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21).
What are the key properties of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid?
5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid has a molecular weight of 323.37 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 23599550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).