2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid

C15H20N2O3S — CID 61197223

IUPAC2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)NC(Cc1ccccc1)C(=O)O)C1CCSC1
InChIInChI=1S/C15H20N2O3S/c1-17(12-7-8-21-10-12)15(20)16-13(14(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyROCILYNRGCQIFD-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.83
Rot. Bonds5

About 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid

2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid (PubChem CID 61197223) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
PubChem CID61197223
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)NC(Cc1ccccc1)C(=O)O)C1CCSC1
InChIInChI=1S/C15H20N2O3S/c1-17(12-7-8-21-10-12)15(20)16-13(14(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyROCILYNRGCQIFD-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61197411
5-amino-2-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 61198358
(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 104902432
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 104902445
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(thiolan-3-yl)propanamide
CID 76893763
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid (CID 61197223) is 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid is CN(C(=O)NC(Cc1ccccc1)C(=O)O)C1CCSC1.
What is the InChIKey of 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ROCILYNRGCQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-17(12-7-8-21-10-12)15(20)16-13(14(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid?
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 61197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).