(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid

C11H16BrN3O3 — CID 119361792

IUPAC(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1cc(Br)cn1)C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-7(2)3-9(11(17)18)14-10(16)6-15-5-8(12)4-13-15/h4-5,7,9H,3,6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMULKRONIBBLUTQ-VIFPVBQESA-N
MW318.17 g/mol
LogP1.26
Rot. Bonds6

About (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119361792) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119361792
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1cc(Br)cn1)C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-7(2)3-9(11(17)18)14-10(16)6-15-5-8(12)4-13-15/h4-5,7,9H,3,6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMULKRONIBBLUTQ-VIFPVBQESA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 24697179
(2S)-4-methyl-2-[[2-[(1-propylpyrazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695177
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694679
(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 61209725
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
(2S)-4-methyl-2-[[2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694502
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid (CID 119361792) is (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cn1cc(Br)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MULKRONIBBLUTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-7(2)3-9(11(17)18)14-10(16)6-15-5-8(12)4-13-15/h4-5,7,9H,3,6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 318.17 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).