2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid

C11H10Cl2FN3O4 — CID 107576471

IUPAC2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FN3O4/c12-6-1-5(2-7(13)10(6)14)17-11(21)16-3-8(18)15-4-9(19)20/h1-2H,3-4H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMHGQFUFGCXCFRC-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.45
Rot. Bonds5

About 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid

2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid (PubChem CID 107576471) has the molecular formula C11H10Cl2FN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
PubChem CID107576471
Molecular FormulaC11H10Cl2FN3O4
Molecular Weight338.12 g/mol
Exact Mass337.00
IUPAC Name2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FN3O4/c12-6-1-5(2-7(13)10(6)14)17-11(21)16-3-8(18)15-4-9(19)20/h1-2H,3-4H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMHGQFUFGCXCFRC-UHFFFAOYSA-N
XLogP1.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
2-[[2-[(3-chlorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 5003130
2-[[2-[(4-chloro-2-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 61471205
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
CID 104724803
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 42766016
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid (CID 107576471) is 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid?
The InChIKey is MHGQFUFGCXCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3O4/c12-6-1-5(2-7(13)10(6)14)17-11(21)16-3-8(18)15-4-9(19)20/h1-2H,3-4H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid?
2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid has a molecular weight of 338.12 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 107576471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).