(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid

C17H19Cl2NO3 — CID 68795430

IUPAC(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid
SMILESCC1(C[C@H](NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C(=O)O)CC1
InChIInChI=1S/C17H19Cl2NO3/c1-16(4-5-16)9-13(14(21)22)20-15(23)17(6-7-17)11-3-2-10(18)8-12(11)19/h2-3,8,13H,4-7,9H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyUJPOYIADQNOIKL-ZDUSSCGKSA-N
MW356.25 g/mol
LogP3.78
Rot. Bonds6

About (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid

(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid (PubChem CID 68795430) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid
PubChem CID68795430
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Name(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid
SMILESCC1(C[C@H](NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C(=O)O)CC1
InChIInChI=1S/C17H19Cl2NO3/c1-16(4-5-16)9-13(14(21)22)20-15(23)17(6-7-17)11-3-2-10(18)8-12(11)19/h2-3,8,13H,4-7,9H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyUJPOYIADQNOIKL-ZDUSSCGKSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid (CID 68795430) is (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid is CC1(C[C@H](NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid?
The InChIKey is UJPOYIADQNOIKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-16(4-5-16)9-13(14(21)22)20-15(23)17(6-7-17)11-3-2-10(18)8-12(11)19/h2-3,8,13H,4-7,9H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid?
(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid has a molecular weight of 356.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid is sourced from PubChem (CID 68795430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).