2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid

C12H19N5O6 — CID 122616995

IUPAC2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
SMILESCC(NC(=O)CCCN=[N+]=[N-])C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N5O6/c1-7(15-9(18)3-2-6-14-17-13)11(21)16-8(12(22)23)4-5-10(19)20/h7-8H,2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)
InChIKeyDWJUTZKQIXRFKJ-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.02
Rot. Bonds11

About 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid

2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid (PubChem CID 122616995) has the molecular formula C12H19N5O6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
PubChem CID122616995
Molecular FormulaC12H19N5O6
Molecular Weight329.31 g/mol
Exact Mass329.13
IUPAC Name2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
SMILESCC(NC(=O)CCCN=[N+]=[N-])C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N5O6/c1-7(15-9(18)3-2-6-14-17-13)11(21)16-8(12(22)23)4-5-10(19)20/h7-8H,2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)
InChIKeyDWJUTZKQIXRFKJ-UHFFFAOYSA-N
XLogP0.02
TPSA181.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-azidobutanoylamino)propanoic acid
CID 168749789
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
CID 154608077
4-[2-[(2-aminoacetyl)amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18484853
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]pentanedioic acid
CID 18221982
16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164811259
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134363532

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid (CID 122616995) is 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid is CC(NC(=O)CCCN=[N+]=[N-])C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid?
The InChIKey is DWJUTZKQIXRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O6/c1-7(15-9(18)3-2-6-14-17-13)11(21)16-8(12(22)23)4-5-10(19)20/h7-8H,2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23).
What are the key properties of 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid?
2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid has a molecular weight of 329.31 g/mol, XLogP of 0.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid is sourced from PubChem (CID 122616995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).