2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid

C11H16N2O3S — CID 107297330

IUPAC2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-9(10(14)15)13-11(16)12-6-8-4-5-17-7-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyDLORHZGUNYZYBV-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.52
Rot. Bonds5

About 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid

2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid (PubChem CID 107297330) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
PubChem CID107297330
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-9(10(14)15)13-11(16)12-6-8-4-5-17-7-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyDLORHZGUNYZYBV-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
2-(thiolan-3-ylmethylamino)butanoic acid
CID 107295403
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
2-(thiolan-3-ylmethylamino)pent-4-yn-1-ol
CID 126823760
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid (CID 107297330) is 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid is C#CCC(NC(=O)NCC1CCSC1)C(=O)O.
What is the InChIKey of 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid?
The InChIKey is DLORHZGUNYZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-9(10(14)15)13-11(16)12-6-8-4-5-17-7-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid?
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid is sourced from PubChem (CID 107297330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).