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

C13H13Cl2NO3 — CID 124704676

IUPAC3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-10-3-1-2-7(12(10)15)8-6-9(8)13(19)16-5-4-11(17)18/h1-3,8-9H,4-6H2,(H,16,19)(H,17,18)/t8-,9+/m1/s1
InChIKeySPSZMERQXGSTHV-BDAKNGLRSA-N
MW302.16 g/mol
LogP2.69
Rot. Bonds5

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

3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124704676) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
PubChem CID124704676
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-10-3-1-2-7(12(10)15)8-6-9(8)13(19)16-5-4-11(17)18/h1-3,8-9H,4-6H2,(H,16,19)(H,17,18)/t8-,9+/m1/s1
InChIKeySPSZMERQXGSTHV-BDAKNGLRSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704689
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 125132269
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
2-(2,3-dichlorophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide
CID 120650745
cis-(1S,2R)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxamide
CID 95621010
3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704672
trans-(1R,2R)-N-(4-amino-4-oxobutyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 95594248
(2S)-2-[[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119238549
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
2-(2,3-dichlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
CID 111661170

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid (CID 124704676) is 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is SPSZMERQXGSTHV-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-10-3-1-2-7(12(10)15)8-6-9(8)13(19)16-5-4-11(17)18/h1-3,8-9H,4-6H2,(H,16,19)(H,17,18)/t8-,9+/m1/s1.
What are the key properties of 3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 302.16 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 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]amino]propanoic acid is sourced from PubChem (CID 124704676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).