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

C15H20N2O3S — CID 80584267

IUPAC3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCS1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeyCOFMREUZSVMIHP-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.88
Rot. Bonds6

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

3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 80584267) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID80584267
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCS1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20)
InChIKeyCOFMREUZSVMIHP-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107032830
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(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
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2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
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(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
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(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
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CID 2016664
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid (CID 80584267) is 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CCCS1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is COFMREUZSVMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid?
3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 80584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).