(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C13H15BrF3N3O5 — CID 71179000

IUPAC(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC(=O)CC[C@H](N)C(=O)O)ccc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14BrN3O3.C2HF3O2/c1-6-7(12)2-4-9(14-6)15-10(16)5-3-8(13)11(17)18;3-2(4,5)1(6)7/h2,4,8H,3,5,13H2,1H3,(H,17,18)(H,14,15,16);(H,6,7)/t8-;/m0./s1
InChIKeyNLSDBPMRYYRYFA-QRPNPIFTSA-N
MW430.18 g/mol
LogP1.92
Rot. Bonds5

About (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71179000) has the molecular formula C13H15BrF3N3O5 and a molecular weight of 430.18 g/mol. Its IUPAC name is (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID71179000
Molecular FormulaC13H15BrF3N3O5
Molecular Weight430.18 g/mol
Exact Mass429.01
IUPAC Name(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC(=O)CC[C@H](N)C(=O)O)ccc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14BrN3O3.C2HF3O2/c1-6-7(12)2-4-9(14-6)15-10(16)5-3-8(13)11(17)18;3-2(4,5)1(6)7/h2,4,8H,3,5,13H2,1H3,(H,17,18)(H,14,15,16);(H,6,7)/t8-;/m0./s1
InChIKeyNLSDBPMRYYRYFA-QRPNPIFTSA-N
XLogP1.92
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.18
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(5-bromo-6-methyl-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 79048808
(2S)-2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-3-phenylpropanamide
CID 79048264
N-(5-bromo-6-methyl-2-pyridinyl)pentanamide
CID 2996808
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)hexanamide
CID 113246337
(2S)-2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 79048870
N-(5-bromo-6-methyl-2-pyridinyl)-2,3,3,3-tetrafluoropropanamide
CID 119050352
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-3,3-dimethylbutanamide
CID 112555732
N-(5-bromo-6-methyl-2-pyridinyl)nonanamide
CID 79048735
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603904
2-bromo-N-(5-bromo-6-methyl-2-pyridinyl)propanamide
CID 107905424
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-5-methoxypentanamide
CID 81102470
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-2-ethylbutanamide
CID 79814305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 71179000) is (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(NC(=O)CC[C@H](N)C(=O)O)ccc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NLSDBPMRYYRYFA-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14BrN3O3.C2HF3O2/c1-6-7(12)2-4-9(14-6)15-10(16)5-3-8(13)11(17)18;3-2(4,5)1(6)7/h2,4,8H,3,5,13H2,1H3,(H,17,18)(H,14,15,16);(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.18 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(5-bromo-6-methyl-2-pyridinyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71179000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).