(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid

C10H10ClFN2O4 — CID 114007759

IUPAC(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFN2O4/c11-5-2-1-3-6(12)8(5)14-10(18)13-4-7(15)9(16)17/h1-3,7,15H,4H2,(H,16,17)(H2,13,14,18)/t7-/m0/s1
InChIKeyXMDMMFUJWMDZJU-ZETCQYMHSA-N
MW276.65 g/mol
LogP1.05
Rot. Bonds4

About (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 114007759) has the molecular formula C10H10ClFN2O4 and a molecular weight of 276.65 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID114007759
Molecular FormulaC10H10ClFN2O4
Molecular Weight276.65 g/mol
Exact Mass276.03
IUPAC Name(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFN2O4/c11-5-2-1-3-6(12)8(5)14-10(18)13-4-7(15)9(16)17/h1-3,7,15H,4H2,(H,16,17)(H2,13,14,18)/t7-/m0/s1
InChIKeyXMDMMFUJWMDZJU-ZETCQYMHSA-N
XLogP1.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-difluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167999
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
(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
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114899076
methyl 4-[[(2-chloro-6-fluorophenyl)carbamoylamino]methyl]benzoate
CID 108896675
1-(2,6-dichlorophenyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897575
1-(2-chloro-6-fluorophenyl)-3-(2,4-dichlorophenyl)urea
CID 108896387
1-(2,6-difluorophenyl)-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 90500402
3-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 66166034

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 114007759) is (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1c(F)cccc1Cl.
What is the InChIKey of (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is XMDMMFUJWMDZJU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10ClFN2O4/c11-5-2-1-3-6(12)8(5)14-10(18)13-4-7(15)9(16)17/h1-3,7,15H,4H2,(H,16,17)(H2,13,14,18)/t7-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 276.65 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114007759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).