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

C15H28N6O7 — CID 145150679

IUPACacetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)O.CC(O)C(NC(=O)NCc1nc(C(N)CCCCN)no1)C(=O)O
InChIInChI=1S/C13H24N6O5.C2H4O2/c1-7(20)10(12(21)22)18-13(23)16-6-9-17-11(19-24-9)8(15)4-2-3-5-14;1-2(3)4/h7-8,10,20H,2-6,14-15H2,1H3,(H,21,22)(H2,16,18,23);1H3,(H,3,4)
InChIKeyIFACQUWVCDJIBU-UHFFFAOYSA-N
MW404.42 g/mol
LogP-1.08
Rot. Bonds10

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

acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145150679) has the molecular formula C15H28N6O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID145150679
Molecular FormulaC15H28N6O7
Molecular Weight404.42 g/mol
Exact Mass404.20
IUPAC Nameacetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)O.CC(O)C(NC(=O)NCc1nc(C(N)CCCCN)no1)C(=O)O
InChIInChI=1S/C13H24N6O5.C2H4O2/c1-7(20)10(12(21)22)18-13(23)16-6-9-17-11(19-24-9)8(15)4-2-3-5-14;1-2(3)4/h7-8,10,20H,2-6,14-15H2,1H3,(H,21,22)(H2,16,18,23);1H3,(H,3,4)
InChIKeyIFACQUWVCDJIBU-UHFFFAOYSA-N
XLogP-1.08
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719
(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
CID 167189688
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578352
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;2-methyl-1H-indole
CID 142331384
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 134343741
acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151190

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145150679) is acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(=O)O.CC(O)C(NC(=O)NCc1nc(C(N)CCCCN)no1)C(=O)O.
What is the InChIKey of acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is IFACQUWVCDJIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O5.C2H4O2/c1-7(20)10(12(21)22)18-13(23)16-6-9-17-11(19-24-9)8(15)4-2-3-5-14;1-2(3)4/h7-8,10,20H,2-6,14-15H2,1H3,(H,21,22)(H2,16,18,23);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 404.42 g/mol, XLogP of -1.08, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).