3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid

C8H10N2O3S — CID 66350861

IUPAC3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccsc1
InChIInChI=1S/C8H10N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h1-2,4,6H,3,9H2,(H,10,13)(H,11,12)
InChIKeyKHJSCSXXQINCOW-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.49
Rot. Bonds4

About 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid

3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid (PubChem CID 66350861) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid
PubChem CID66350861
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccsc1
InChIInChI=1S/C8H10N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h1-2,4,6H,3,9H2,(H,10,13)(H,11,12)
InChIKeyKHJSCSXXQINCOW-UHFFFAOYSA-N
XLogP0.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid (CID 66350861) is 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid is NC(CC(=O)O)C(=O)Nc1ccsc1.
What is the InChIKey of 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid?
The InChIKey is KHJSCSXXQINCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h1-2,4,6H,3,9H2,(H,10,13)(H,11,12).
What are the key properties of 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid?
3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(thiophen-3-ylamino)butanoic acid is sourced from PubChem (CID 66350861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).