(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

C11H11Br3N2O4 — CID 107838027

IUPAC(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-2-1-8(17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDRCIJMAEKKKDKW-QMMMGPOBSA-N
MW474.93 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (PubChem CID 107838027) has the molecular formula C11H11Br3N2O4 and a molecular weight of 474.93 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
PubChem CID107838027
Molecular FormulaC11H11Br3N2O4
Molecular Weight474.93 g/mol
Exact Mass471.83
IUPAC Name(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-2-1-8(17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDRCIJMAEKKKDKW-QMMMGPOBSA-N
XLogP2.93
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 80540718
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841614
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839110
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (CID 107838027) is (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is O=C(NCC[C@H](O)C(=O)O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The InChIKey is DRCIJMAEKKKDKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11Br3N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-2-1-8(17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid has a molecular weight of 474.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).