2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid

C10H9Cl3N2O4 — CID 66166112

IUPAC2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3N2O4/c11-4-1-6(13)7(2-5(4)12)15-10(19)14-3-8(16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19)
InChIKeyJLAYVZIKCAOFAF-UHFFFAOYSA-N
MW327.55 g/mol
LogP2.21
Rot. Bonds4

About 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid

2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid (PubChem CID 66166112) has the molecular formula C10H9Cl3N2O4 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
PubChem CID66166112
Molecular FormulaC10H9Cl3N2O4
Molecular Weight327.55 g/mol
Exact Mass325.96
IUPAC Name2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H9Cl3N2O4/c11-4-1-6(13)7(2-5(4)12)15-10(19)14-3-8(16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19)
InChIKeyJLAYVZIKCAOFAF-UHFFFAOYSA-N
XLogP2.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107837958
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007392
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
1-(2-hydroxyethyl)-3-(2,4,5-trichlorophenyl)urea
CID 119026702
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007759

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid (CID 66166112) is 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid is O=C(NCC(O)C(=O)O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid?
The InChIKey is JLAYVZIKCAOFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N2O4/c11-4-1-6(13)7(2-5(4)12)15-10(19)14-3-8(16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid?
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid has a molecular weight of 327.55 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 66166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).