(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid

C10H9Cl2FN2O4 — CID 107841588

IUPAC(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H9Cl2FN2O4/c11-5-1-4(2-6(12)8(5)13)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyIJGQAOJNFLMFLH-ZETCQYMHSA-N
MW311.10 g/mol
LogP1.70
Rot. Bonds4

About (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107841588) has the molecular formula C10H9Cl2FN2O4 and a molecular weight of 311.10 g/mol. Its IUPAC name is (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107841588
Molecular FormulaC10H9Cl2FN2O4
Molecular Weight311.10 g/mol
Exact Mass309.99
IUPAC Name(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H9Cl2FN2O4/c11-5-1-4(2-6(12)8(5)13)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyIJGQAOJNFLMFLH-ZETCQYMHSA-N
XLogP1.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007759
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042
2-[[2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107576471
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007392
3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107841588) is (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is IJGQAOJNFLMFLH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9Cl2FN2O4/c11-5-1-4(2-6(12)8(5)13)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1.
What are the key properties of (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 311.10 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107841588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).