(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid

C9H11N3O4S — CID 66355867

IUPAC(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c10-7(13)3-6(8(14)15)12-9(16)11-5-1-2-17-4-5/h1-2,4,6H,3H2,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyNJTDSBXRYZOBIH-LURJTMIESA-N
MW257.27 g/mol
LogP0.20
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid (PubChem CID 66355867) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid
PubChem CID66355867
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c10-7(13)3-6(8(14)15)12-9(16)11-5-1-2-17-4-5/h1-2,4,6H,3H2,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyNJTDSBXRYZOBIH-LURJTMIESA-N
XLogP0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid (CID 66355867) is (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)Nc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The InChIKey is NJTDSBXRYZOBIH-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O4S/c10-7(13)3-6(8(14)15)12-9(16)11-5-1-2-17-4-5/h1-2,4,6H,3H2,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(thiophen-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66355867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).