(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid

C11H10ClF3N2O4 — CID 80756053

IUPAC(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H10ClF3N2O4/c12-6-2-1-5(11(13,14)15)3-7(6)16-10(21)17-8(4-18)9(19)20/h1-3,8,18H,4H2,(H,19,20)(H2,16,17,21)/t8-/m1/s1
InChIKeyQNSXVRJXQAVCHS-MRVPVSSYSA-N
MW326.66 g/mol
LogP1.93
Rot. Bonds4

About (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 80756053) has the molecular formula C11H10ClF3N2O4 and a molecular weight of 326.66 g/mol. Its IUPAC name is (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID80756053
Molecular FormulaC11H10ClF3N2O4
Molecular Weight326.66 g/mol
Exact Mass326.03
IUPAC Name(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H10ClF3N2O4/c12-6-2-1-5(11(13,14)15)3-7(6)16-10(21)17-8(4-18)9(19)20/h1-3,8,18H,4H2,(H,19,20)(H2,16,17,21)/t8-/m1/s1
InChIKeyQNSXVRJXQAVCHS-MRVPVSSYSA-N
XLogP1.93
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.66
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087769
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743031
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid (CID 80756053) is (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is QNSXVRJXQAVCHS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O4/c12-6-2-1-5(11(13,14)15)3-7(6)16-10(21)17-8(4-18)9(19)20/h1-3,8,18H,4H2,(H,19,20)(H2,16,17,21)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 326.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80756053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).