1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid

C12H18N6O6 — CID 163609874

IUPAC1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESNC(=O)C[C@H](NC(=O)NC1(C(=O)O)CC1)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C12H18N6O6/c13-5(4-19)8-16-9(24-18-8)6(3-7(14)20)15-11(23)17-12(1-2-12)10(21)22/h5-6,19H,1-4,13H2,(H2,14,20)(H,21,22)(H2,15,17,23)/t5-,6-/m0/s1
InChIKeyHEZICILUZREBTJ-WDSKDSINSA-N
MW342.31 g/mol
LogP-2.11
Rot. Bonds8

About 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid

1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 163609874) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID163609874
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESNC(=O)C[C@H](NC(=O)NC1(C(=O)O)CC1)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C12H18N6O6/c13-5(4-19)8-16-9(24-18-8)6(3-7(14)20)15-11(23)17-12(1-2-12)10(21)22/h5-6,19H,1-4,13H2,(H2,14,20)(H,21,22)(H2,15,17,23)/t5-,6-/m0/s1
InChIKeyHEZICILUZREBTJ-WDSKDSINSA-N
XLogP-2.11
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 5-2.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid (CID 163609874) is 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid is NC(=O)C[C@H](NC(=O)NC1(C(=O)O)CC1)c1nc([C@@H](N)CO)no1.
What is the InChIKey of 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is HEZICILUZREBTJ-WDSKDSINSA-N. The full InChI is InChI=1S/C12H18N6O6/c13-5(4-19)8-16-9(24-18-8)6(3-7(14)20)15-11(23)17-12(1-2-12)10(21)22/h5-6,19H,1-4,13H2,(H2,14,20)(H,21,22)(H2,15,17,23)/t5-,6-/m0/s1.
What are the key properties of 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid?
1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 342.31 g/mol, XLogP of -2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163609874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).