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2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C16H26N6O6 — CID 134255549

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nnc(N2CCCCCC2)o1)C(=O)O
InChIInChI=1S/C16H26N6O6/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(28-13)22-6-4-2-3-5-7-22/h9-10,12,23H,2-8H2,1H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12?/m0/s1
InChIKeyLJZBEVHWFFQPJR-YZRBJQDESA-N
MW398.42 g/mol
LogP-0.50
Rot. Bonds8

About 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134255549) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134255549
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nnc(N2CCCCCC2)o1)C(=O)O
InChIInChI=1S/C16H26N6O6/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(28-13)22-6-4-2-3-5-7-22/h9-10,12,23H,2-8H2,1H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12?/m0/s1
InChIKeyLJZBEVHWFFQPJR-YZRBJQDESA-N
XLogP-0.50
TPSA183.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134255549) is 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nnc(N2CCCCCC2)o1)C(=O)O.
What is the InChIKey of 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is LJZBEVHWFFQPJR-YZRBJQDESA-N. The full InChI is InChI=1S/C16H26N6O6/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(28-13)22-6-4-2-3-5-7-22/h9-10,12,23H,2-8H2,1H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 398.42 g/mol, XLogP of -0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134255549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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