(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid

C12H14Br2N2O3 — CID 107566463

IUPAC(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyBZIGPKDLKRWCPJ-VIFPVBQESA-N
MW394.06 g/mol
LogP3.59
Rot. Bonds5

About (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid (PubChem CID 107566463) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
PubChem CID107566463
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyBZIGPKDLKRWCPJ-VIFPVBQESA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid (CID 107566463) is (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is BZIGPKDLKRWCPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).