(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid

C11H10ClN3O4 — CID 107840545

IUPAC(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H10ClN3O4/c12-7-2-1-6(4-13)3-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyOYRBFWXGIHDKHV-VIFPVBQESA-N
MW283.67 g/mol
LogP0.78
Rot. Bonds4

About (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107840545) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107840545
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H10ClN3O4/c12-7-2-1-6(4-13)3-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyOYRBFWXGIHDKHV-VIFPVBQESA-N
XLogP0.78
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832
3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007392
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
1-(2-chloro-5-cyanophenyl)-3-(3,5-dichlorophenyl)urea
CID 107653480
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107840545) is (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid is N#Cc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is OYRBFWXGIHDKHV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClN3O4/c12-7-2-1-6(4-13)3-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 283.67 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).