(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid

C12H14Br2N2O4 — CID 103416237

IUPAC(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O4/c1-3-8(11(17)18)15-12(19)16-9-5-10(20-2)7(14)4-6(9)13/h4-5,8H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m0/s1
InChIKeyJLXRDWOTBGBAPZ-QMMMGPOBSA-N
MW410.06 g/mol
LogP3.20
Rot. Bonds5

About (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid

(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 103416237) has the molecular formula C12H14Br2N2O4 and a molecular weight of 410.06 g/mol. Its IUPAC name is (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
PubChem CID103416237
Molecular FormulaC12H14Br2N2O4
Molecular Weight410.06 g/mol
Exact Mass407.93
IUPAC Name(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O4/c1-3-8(11(17)18)15-12(19)16-9-5-10(20-2)7(14)4-6(9)13/h4-5,8H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m0/s1
InChIKeyJLXRDWOTBGBAPZ-QMMMGPOBSA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid (CID 103416237) is (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid is CC[C@H](NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is JLXRDWOTBGBAPZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Br2N2O4/c1-3-8(11(17)18)15-12(19)16-9-5-10(20-2)7(14)4-6(9)13/h4-5,8H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid?
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 410.06 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103416237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).