2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid

C9H16N2O4S — CID 107297615

IUPAC2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCSC1)NCC(O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c12-7(8(13)14)4-11-9(15)10-3-6-1-2-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)
InChIKeyGMMKTUPGVBVOCO-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.52
Rot. Bonds5

About 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid

2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 107297615) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID107297615
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCSC1)NCC(O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c12-7(8(13)14)4-11-9(15)10-3-6-1-2-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)
InChIKeyGMMKTUPGVBVOCO-UHFFFAOYSA-N
XLogP-0.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165512
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
CID 107297330
1-amino-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
CID 107296095

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid (CID 107297615) is 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CCSC1)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is GMMKTUPGVBVOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-7(8(13)14)4-11-9(15)10-3-6-1-2-16-5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15).
What are the key properties of 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107297615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).