2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid

C10H17IN2O4 — CID 87405364

IUPAC2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)CI)C(C)C)C(=O)O
InChIInChI=1S/C10H17IN2O4/c1-5(2)8(13-7(14)4-11)9(15)12-6(3)10(16)17/h5-6,8H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyUNDFCBUCFYQFAZ-UHFFFAOYSA-N
MW356.16 g/mol
LogP0.15
Rot. Bonds6

About 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid

2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 87405364) has the molecular formula C10H17IN2O4 and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID87405364
Molecular FormulaC10H17IN2O4
Molecular Weight356.16 g/mol
Exact Mass356.02
IUPAC Name2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)CI)C(C)C)C(=O)O
InChIInChI=1S/C10H17IN2O4/c1-5(2)8(13-7(14)4-11)9(15)12-6(3)10(16)17/h5-6,8H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyUNDFCBUCFYQFAZ-UHFFFAOYSA-N
XLogP0.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868
(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
CID 22855171
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18492432
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18221143
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120389
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18239309
(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-3-methylbutanoyl]amino]propanoic acid
CID 54371595
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid (CID 87405364) is 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)CI)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is UNDFCBUCFYQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O4/c1-5(2)8(13-7(14)4-11)9(15)12-6(3)10(16)17/h5-6,8H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 356.16 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 87405364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).