2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid

C12H16BrN3O3 — CID 113454090

IUPAC2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-2-3-10(11(17)18)16-12(19)15-7-9-5-4-8(13)6-14-9/h4-6,10H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZGSUNJAIHHFREZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.90
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid

2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid (PubChem CID 113454090) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
PubChem CID113454090
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-2-3-10(11(17)18)16-12(19)15-7-9-5-4-8(13)6-14-9/h4-6,10H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZGSUNJAIHHFREZ-UHFFFAOYSA-N
XLogP1.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(pyrimidin-4-ylmethylcarbamoylamino)pentanoic acid
CID 114111844
(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 94913044
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanoic acid
CID 106374706
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 107566922
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
2-(1,2-oxazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 106421246
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid (CID 113454090) is 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCc1ccc(Br)cn1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is ZGSUNJAIHHFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-3-10(11(17)18)16-12(19)15-7-9-5-4-8(13)6-14-9/h4-6,10H,2-3,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid?
2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 113454090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).