3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid

C14H19NO4S — CID 81039158

IUPAC3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)13(11-5-2-1-3-6-11)10-15-9-12-7-4-8-20(12,18)19/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17)
InChIKeyFFSAHECVRRETRX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.02
Rot. Bonds6

About 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid

3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid (PubChem CID 81039158) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
PubChem CID81039158
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)13(11-5-2-1-3-6-11)10-15-9-12-7-4-8-20(12,18)19/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17)
InChIKeyFFSAHECVRRETRX-UHFFFAOYSA-N
XLogP1.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
CID 64912195
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
CID 64560568
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 81039242
phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046250
2-(2-phenylpropyl)thiolane 1,1-dioxide
CID 70637114
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107032922
3-[(1,1-dioxothiolan-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 81039496
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
2-phenyl-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 104901121

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid (CID 81039158) is 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid is O=C(O)C(CNCC1CCCS1(=O)=O)c1ccccc1.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid?
The InChIKey is FFSAHECVRRETRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)13(11-5-2-1-3-6-11)10-15-9-12-7-4-8-20(12,18)19/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid?
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 81039158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).