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

C14H19NO4S — CID 64567525

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)13(12-4-2-1-3-5-12)9-15-8-11-6-7-20(18,19)10-11/h1-5,11,13,15H,6-10H2,(H,16,17)
InChIKeyYUHJXTVWBBCETR-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.88
Rot. Bonds6

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

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid (PubChem CID 64567525) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
PubChem CID64567525
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)13(12-4-2-1-3-5-12)9-15-8-11-6-7-20(18,19)10-11/h1-5,11,13,15H,6-10H2,(H,16,17)
InChIKeyYUHJXTVWBBCETR-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
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-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993
3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
CID 64560568
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
CID 78813624

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid (CID 64567525) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid is O=C(O)C(CNCC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid?
The InChIKey is YUHJXTVWBBCETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)13(12-4-2-1-3-5-12)9-15-8-11-6-7-20(18,19)10-11/h1-5,11,13,15H,6-10H2,(H,16,17).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 0.88, 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-3-yl)methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 64567525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).