(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid

C12H14BrN3O5 — CID 82860259

IUPAC(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrN3O5/c1-21-9-4-6(2-3-7(9)13)15-12(20)16-8(11(18)19)5-10(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyPDUQICJIOZRJED-QMMMGPOBSA-N
MW360.16 g/mol
LogP0.91
Rot. Bonds6

About (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 82860259) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID82860259
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrN3O5/c1-21-9-4-6(2-3-7(9)13)15-12(20)16-8(11(18)19)5-10(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyPDUQICJIOZRJED-QMMMGPOBSA-N
XLogP0.91
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
4-amino-2-[(6-methoxy-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 61188024
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid (CID 82860259) is (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid is COc1cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1Br.
What is the InChIKey of (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is PDUQICJIOZRJED-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c1-21-9-4-6(2-3-7(9)13)15-12(20)16-8(11(18)19)5-10(14)17/h2-4,8H,5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 360.16 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 82860259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).