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

C8H14N2O3S — CID 103063031

IUPAC3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CCSC1
InChIInChI=1S/C8H14N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h5-6H,1-4,9H2,(H,10,13)(H,11,12)
InChIKeyUKJIBZZMZXVFHK-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.59
Rot. Bonds4

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

3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid (PubChem CID 103063031) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
PubChem CID103063031
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CCSC1
InChIInChI=1S/C8H14N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h5-6H,1-4,9H2,(H,10,13)(H,11,12)
InChIKeyUKJIBZZMZXVFHK-UHFFFAOYSA-N
XLogP-0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(thiolan-3-yl)butanamide
CID 103811759
(2S)-2-amino-N-(thian-3-yl)butanamide
CID 103797750
(2R)-2-amino-3,3-dimethyl-N-(thiolan-3-yl)butanamide
CID 103063073
2-amino-N-(thian-4-yl)butanamide
CID 115734007
2-(aminomethyl)-4,4-dimethyl-N-(thiolan-3-yl)pentanamide
CID 107472858
2-amino-2-phenyl-N-(thiolan-3-yl)acetamide
CID 103797147
(2S)-2-amino-N-(thian-4-yl)butanamide;hydrochloride
CID 119313238
2-cyclopropyl-N-(thiolan-3-yl)propanamide
CID 127000268
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
(2S)-2-amino-4-phenyl-N-(thian-3-yl)butanamide
CID 104984848
(2S)-2-amino-3-methyl-N-[2-oxo-2-(thiolan-3-ylamino)ethyl]butanamide
CID 113345692
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid (CID 103063031) is 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid is NC(CC(=O)O)C(=O)NC1CCSC1.
What is the InChIKey of 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid?
The InChIKey is UKJIBZZMZXVFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c9-6(3-7(11)12)8(13)10-5-1-2-14-4-5/h5-6H,1-4,9H2,(H,10,13)(H,11,12).
What are the key properties of 3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid?
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid has a molecular weight of 218.28 g/mol, XLogP of -0.59, 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-(thiolan-3-ylamino)butanoic acid is sourced from PubChem (CID 103063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).