3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

C13H13Cl2FN2O3 — CID 107576438

IUPAC3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-3-7(4-9(15)12(8)16)17-13(21)18-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyVXEICPDPCPKJJO-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.51
Rot. Bonds5

About 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 107576438) has the molecular formula C13H13Cl2FN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID107576438
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-3-7(4-9(15)12(8)16)17-13(21)18-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyVXEICPDPCPKJJO-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 83079198
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 107614479
3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 82003672
2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107576471
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (CID 107576438) is 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is O=C(O)CC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is VXEICPDPCPKJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c14-8-3-7(4-9(15)12(8)16)17-13(21)18-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 335.16 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107576438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).