2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

C12H22N6O5 — CID 142331397

IUPAC2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESNCCCCC(N)c1noc(CNC(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C12H22N6O5/c13-4-2-1-3-7(14)10-17-9(23-18-10)5-15-12(22)16-8(6-19)11(20)21/h7-8,19H,1-6,13-14H2,(H,20,21)(H2,15,16,22)
InChIKeyQNNXFFQLCFPWQA-UHFFFAOYSA-N
MW330.35 g/mol
LogP-1.56
Rot. Bonds10

About 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 142331397) has the molecular formula C12H22N6O5 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID142331397
Molecular FormulaC12H22N6O5
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESNCCCCC(N)c1noc(CNC(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C12H22N6O5/c13-4-2-1-3-7(14)10-17-9(23-18-10)5-15-12(22)16-8(6-19)11(20)21/h7-8,19H,1-6,13-14H2,(H,20,21)(H2,15,16,22)
InChIKeyQNNXFFQLCFPWQA-UHFFFAOYSA-N
XLogP-1.56
TPSA189.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150679
(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
CID 167189688
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
CID 167150049
(2S)-2-[[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]-3-hydroxypropanoic acid
CID 145150682
[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid
CID 122541652
(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid
CID 166862825

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (CID 142331397) is 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is NCCCCC(N)c1noc(CNC(=O)NC(CO)C(=O)O)n1.
What is the InChIKey of 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is QNNXFFQLCFPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O5/c13-4-2-1-3-7(14)10-17-9(23-18-10)5-15-12(22)16-8(6-19)11(20)21/h7-8,19H,1-6,13-14H2,(H,20,21)(H2,15,16,22).
What are the key properties of 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 330.35 g/mol, XLogP of -1.56, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 142331397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).