(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

C12H20N6O7 — CID 122535588

IUPAC(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCN[C@@H](CO)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C12H20N6O7/c1-14-6(3-19)10-18-17-9(25-10)5(2-8(13)21)15-12(24)16-7(4-20)11(22)23/h5-7,14,19-20H,2-4H2,1H3,(H2,13,21)(H,22,23)(H2,15,16,24)/t5-,6-,7-/m0/s1
InChIKeyMZKYDJMSLHMJMP-ACZMJKKPSA-N
MW360.33 g/mol
LogP-3.02
Rot. Bonds10

About (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 122535588) has the molecular formula C12H20N6O7 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID122535588
Molecular FormulaC12H20N6O7
Molecular Weight360.33 g/mol
Exact Mass360.14
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCN[C@@H](CO)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C12H20N6O7/c1-14-6(3-19)10-18-17-9(25-10)5(2-8(13)21)15-12(24)16-7(4-20)11(22)23/h5-7,14,19-20H,2-4H2,1H3,(H2,13,21)(H,22,23)(H2,15,16,24)/t5-,6-,7-/m0/s1
InChIKeyMZKYDJMSLHMJMP-ACZMJKKPSA-N
XLogP-3.02
TPSA212.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 5-3.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

CID 91663287
CID 91663287
CID 117947858
CID 117947858
CID 131998882
CID 131998882
CID 117947861
CID 117947861
CID 44465680
CID 44465680
CID 68205368
CID 68205368
CID 68205387
CID 68205387
CID 117947846
CID 117947846
CID 117947854
CID 117947854
CID 117947856
CID 117947856
CID 117947857
CID 117947857
CID 117947863
CID 117947863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid (CID 122535588) is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is CN[C@@H](CO)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is MZKYDJMSLHMJMP-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H20N6O7/c1-14-6(3-19)10-18-17-9(25-10)5(2-8(13)21)15-12(24)16-7(4-20)11(22)23/h5-7,14,19-20H,2-4H2,1H3,(H2,13,21)(H,22,23)(H2,15,16,24)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 360.33 g/mol, XLogP of -3.02, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 122535588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).