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

C12H14Cl2N2O3 — CID 3546923

IUPAC2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYLRDGUIBNJDYAB-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.22
Rot. Bonds4

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

2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 3546923) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID3546923
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYLRDGUIBNJDYAB-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3702816
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methyl-N-(4-phenoxyphenyl)butanamide
CID 4016597
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 3546923) is 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is YLRDGUIBNJDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 3546923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).