3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C16H22ClN3O5 — CID 122077148

IUPAC3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)CNC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1Cl
InChIInChI=1S/C16H22ClN3O5/c1-9(2)7-18-13(21)11-5-4-10(6-12(11)17)20-15(24)19-8-16(3,25)14(22)23/h4-6,9,25H,7-8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24)
InChIKeyWAQRAZVIVBHDRT-UHFFFAOYSA-N
MW371.82 g/mol
LogP1.68
Rot. Bonds7

About 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122077148) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122077148
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)CNC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1Cl
InChIInChI=1S/C16H22ClN3O5/c1-9(2)7-18-13(21)11-5-4-10(6-12(11)17)20-15(24)19-8-16(3,25)14(22)23/h4-6,9,25H,7-8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24)
InChIKeyWAQRAZVIVBHDRT-UHFFFAOYSA-N
XLogP1.68
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47325563
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 122079365
2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide
CID 75378798
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119298623
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 87028493
2-chloro-N-methyl-4-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 47325828

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122077148) is 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(C)CNC(=O)c1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1Cl.
What is the InChIKey of 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WAQRAZVIVBHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5/c1-9(2)7-18-13(21)11-5-4-10(6-12(11)17)20-15(24)19-8-16(3,25)14(22)23/h4-6,9,25H,7-8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24).
What are the key properties of 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 371.82 g/mol, XLogP of 1.68, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).