2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H20N2O5S — CID 61162405

IUPAC2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CCNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(3-5-13-9-1-2-9)14(7-12(16)17)10-4-6-20(18,19)8-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyHXAWYMSSMCXWJF-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.77
Rot. Bonds7

About 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 61162405) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID61162405
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CCNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(3-5-13-9-1-2-9)14(7-12(16)17)10-4-6-20(18,19)8-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyHXAWYMSSMCXWJF-UHFFFAOYSA-N
XLogP-0.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 61162405) is 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C(=O)CCNC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is HXAWYMSSMCXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(3-5-13-9-1-2-9)14(7-12(16)17)10-4-6-20(18,19)8-10/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 304.37 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 61162405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).