2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid

C14H18N2O5 — CID 70351209

IUPAC2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid
SMILESCOC(=O)c1ccccc1N(C(N)=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O5/c1-8(2)11(12(17)18)16(14(15)20)10-7-5-4-6-9(10)13(19)21-3/h4-8,11H,1-3H3,(H2,15,20)(H,17,18)
InChIKeyNCWVZMMXIWIFGF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.47
Rot. Bonds5

About 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid

2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid (PubChem CID 70351209) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid
PubChem CID70351209
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid
SMILESCOC(=O)c1ccccc1N(C(N)=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O5/c1-8(2)11(12(17)18)16(14(15)20)10-7-5-4-6-9(10)13(19)21-3/h4-8,11H,1-3H3,(H2,15,20)(H,17,18)
InChIKeyNCWVZMMXIWIFGF-UHFFFAOYSA-N
XLogP1.47
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
CID 70481332
methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
CID 69003350
methyl 2-[carbamoyl-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 70351318
methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712

Frequently Asked Questions

What is the IUPAC name of 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid (CID 70351209) is 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid is COC(=O)c1ccccc1N(C(N)=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid?
The InChIKey is NCWVZMMXIWIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)11(12(17)18)16(14(15)20)10-7-5-4-6-9(10)13(19)21-3/h4-8,11H,1-3H3,(H2,15,20)(H,17,18).
What are the key properties of 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid?
2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carbamoyl-2-methoxycarbonylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 70351209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).