2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid

C13H16Cl2N2O3 — CID 65219401

IUPAC2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)9(12(18)19)6-16-13(20)17-11-5-8(14)3-4-10(11)15/h3-5,7,9H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAMUJTUMYVWNHAE-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.47
Rot. Bonds5

About 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid

2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65219401) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65219401
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)9(12(18)19)6-16-13(20)17-11-5-8(14)3-4-10(11)15/h3-5,7,9H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAMUJTUMYVWNHAE-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916204
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
1-(2,5-dichlorophenyl)-3-(2-hydroxybutyl)urea
CID 113492767
1-(2,5-dichlorophenyl)-3-(3-methyl-2-oxobutyl)urea
CID 64993936
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
2-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220450
1-(2,5-dichlorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 52591003

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid (CID 65219401) is 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is AMUJTUMYVWNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)9(12(18)19)6-16-13(20)17-11-5-8(14)3-4-10(11)15/h3-5,7,9H,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).