3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid

C14H15Cl2NO3 — CID 125132269

IUPAC3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-17(6-5-12(18)19)14(20)10-7-9(10)8-3-2-4-11(15)13(8)16/h2-4,9-10H,5-7H2,1H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyMMSWVGVBUIPNGT-ZJUUUORDSA-N
MW316.18 g/mol
LogP3.03
Rot. Bonds5

About 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid

3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (PubChem CID 125132269) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
PubChem CID125132269
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-17(6-5-12(18)19)14(20)10-7-9(10)8-3-2-4-11(15)13(8)16/h2-4,9-10H,5-7H2,1H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyMMSWVGVBUIPNGT-ZJUUUORDSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid (CID 125132269) is 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
The InChIKey is MMSWVGVBUIPNGT-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-17(6-5-12(18)19)14(20)10-7-9(10)8-3-2-4-11(15)13(8)16/h2-4,9-10H,5-7H2,1H3,(H,18,19)/t9-,10+/m1/s1.
What are the key properties of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid?
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 125132269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).