2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid

C11H19BrN2O4 — CID 141023780

IUPAC2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CBr)C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H19BrN2O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1
InChIKeyHINUSCIGAYNXJT-MQWKRIRWSA-N
MW323.19 g/mol
LogP0.50
Rot. Bonds7

About 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid

2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 141023780) has the molecular formula C11H19BrN2O4 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID141023780
Molecular FormulaC11H19BrN2O4
Molecular Weight323.19 g/mol
Exact Mass322.05
IUPAC Name2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CBr)C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H19BrN2O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1
InChIKeyHINUSCIGAYNXJT-MQWKRIRWSA-N
XLogP0.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18487703
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18751284
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18748092
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18492432
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18489659
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18295601
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid (CID 141023780) is 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)CBr)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is HINUSCIGAYNXJT-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19BrN2O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid?
2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 323.19 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 141023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).