3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H18ClN3O4 — CID 122076471

IUPAC3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C)c1c(Cl)cccc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H18ClN3O4/c1-13(21,11(18)19)7-15-12(20)16-9-6-4-5-8(14)10(9)17(2)3/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyWGPAYGULQAMGJW-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.36
Rot. Bonds5

About 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122076471) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122076471
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C)c1c(Cl)cccc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H18ClN3O4/c1-13(21,11(18)19)7-15-12(20)16-9-6-4-5-8(14)10(9)17(2)3/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyWGPAYGULQAMGJW-UHFFFAOYSA-N
XLogP1.36
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 111103609
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
CID 47226452
2-bromo-N-[3-chloro-2-(dimethylamino)phenyl]-2-methylpropanamide
CID 114327743
3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122075300
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353
N-[3-chloro-2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028921
2-hydroxy-2-methyl-3-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 79044257
3-[[2-(tert-butylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079913
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
(2S)-2-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N-propylpropanamide
CID 94194163

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122076471) is 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CN(C)c1c(Cl)cccc1NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WGPAYGULQAMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-13(21,11(18)19)7-15-12(20)16-9-6-4-5-8(14)10(9)17(2)3/h4-6,21H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 315.76 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122076471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).