(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid

C13H16Br2N2O3 — CID 107601668

IUPAC(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-7(2)6-10(12(18)19)16-13(20)17-11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyBOUGTUQFOUTNTR-JTQLQIEISA-N
MW408.09 g/mol
LogP3.83
Rot. Bonds5

About (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 107601668) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID107601668
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-7(2)6-10(12(18)19)16-13(20)17-11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyBOUGTUQFOUTNTR-JTQLQIEISA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid (CID 107601668) is (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1c(Br)cccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is BOUGTUQFOUTNTR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-7(2)6-10(12(18)19)16-13(20)17-11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107601668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).