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

C11H19N5O6 — CID 129027359

IUPAC2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](C)c1nnc([C@@H](N)CO)o1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-4(8-15-16-9(22-8)6(12)3-17)13-11(21)14-7(5(2)18)10(19)20/h4-7,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,14,21)/t4-,5?,6-,7?/m0/s1
InChIKeyBIZMVWYCDZXNHD-DJOBPOQPSA-N
MW317.30 g/mol
LogP-1.74
Rot. Bonds7

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

2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 129027359) has the molecular formula C11H19N5O6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID129027359
Molecular FormulaC11H19N5O6
Molecular Weight317.30 g/mol
Exact Mass317.13
IUPAC Name2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](C)c1nnc([C@@H](N)CO)o1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-4(8-15-16-9(22-8)6(12)3-17)13-11(21)14-7(5(2)18)10(19)20/h4-7,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,14,21)/t4-,5?,6-,7?/m0/s1
InChIKeyBIZMVWYCDZXNHD-DJOBPOQPSA-N
XLogP-1.74
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid (CID 129027359) is 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N[C@@H](C)c1nnc([C@@H](N)CO)o1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is BIZMVWYCDZXNHD-DJOBPOQPSA-N. The full InChI is InChI=1S/C11H19N5O6/c1-4(8-15-16-9(22-8)6(12)3-17)13-11(21)14-7(5(2)18)10(19)20/h4-7,17-18H,3,12H2,1-2H3,(H,19,20)(H2,13,14,21)/t4-,5?,6-,7?/m0/s1.
What are the key properties of 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 317.30 g/mol, XLogP of -1.74, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 129027359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).