methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate

C13H16Cl2N2O3 — CID 3702816

IUPACmethyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1cccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)11(12(18)20-3)17-13(19)16-9-6-4-5-8(14)10(9)15/h4-7,11H,1-3H3,(H2,16,17,19)
InChIKeyQFIXFFRXAYTMRF-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.31
Rot. Bonds4

About methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate

methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 3702816) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
PubChem CID3702816
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1cccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)11(12(18)20-3)17-13(19)16-9-6-4-5-8(14)10(9)15/h4-7,11H,1-3H3,(H2,16,17,19)
InChIKeyQFIXFFRXAYTMRF-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methyl-N-(4-phenoxyphenyl)butanamide
CID 4016597
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
CID 4839814
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate (CID 3702816) is methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)Nc1cccc(Cl)c1Cl)C(C)C.
What is the InChIKey of methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is QFIXFFRXAYTMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)11(12(18)20-3)17-13(19)16-9-6-4-5-8(14)10(9)15/h4-7,11H,1-3H3,(H2,16,17,19).
What are the key properties of methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate?
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 319.19 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 3702816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).