(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid

C12H20N6O7 — CID 129026794

IUPAC(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(CC(N)=O)(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C12H20N6O7/c1-12(2-7(14)21,10-16-8(18-25-10)5(13)3-19)17-11(24)15-6(4-20)9(22)23/h5-6,19-20H,2-4,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,17,24)/t5-,6-,12?/m0/s1
InChIKeyCESOSMNIXUGCKZ-LBHDVABESA-N
MW360.33 g/mol
LogP-3.10
Rot. Bonds9

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

(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 129026794) has the molecular formula C12H20N6O7 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID129026794
Molecular FormulaC12H20N6O7
Molecular Weight360.33 g/mol
Exact Mass360.14
IUPAC Name(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(CC(N)=O)(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C12H20N6O7/c1-12(2-7(14)21,10-16-8(18-25-10)5(13)3-19)17-11(24)15-6(4-20)9(22)23/h5-6,19-20H,2-4,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,17,24)/t5-,6-,12?/m0/s1
InChIKeyCESOSMNIXUGCKZ-LBHDVABESA-N
XLogP-3.10
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid (CID 129026794) is (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid is CC(CC(N)=O)(NC(=O)N[C@@H](CO)C(=O)O)c1nc([C@@H](N)CO)no1.
What is the InChIKey of (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is CESOSMNIXUGCKZ-LBHDVABESA-N. The full InChI is InChI=1S/C12H20N6O7/c1-12(2-7(14)21,10-16-8(18-25-10)5(13)3-19)17-11(24)15-6(4-20)9(22)23/h5-6,19-20H,2-4,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,17,24)/t5-,6-,12?/m0/s1.
What are the key properties of (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 360.33 g/mol, XLogP of -3.10, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-2-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 129026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).