(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid

C13H17N5O10 — CID 122535669

IUPAC(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid
SMILESN[C@@H](CC(=O)O)c1nnc([C@H](CC(=O)O)NC(=O)N[C@@H](CC(=O)O)C(=O)O)o1
InChIInChI=1S/C13H17N5O10/c14-4(1-7(19)20)10-17-18-11(28-10)5(2-8(21)22)15-13(27)16-6(12(25)26)3-9(23)24/h4-6H,1-3,14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,15,16,27)/t4-,5-,6-/m0/s1
InChIKeyWDJFIAMMWFXECI-ZLUOBGJFSA-N
MW403.30 g/mol
LogP-1.71
Rot. Bonds11

About (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid

(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid (PubChem CID 122535669) has the molecular formula C13H17N5O10 and a molecular weight of 403.30 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid
PubChem CID122535669
Molecular FormulaC13H17N5O10
Molecular Weight403.30 g/mol
Exact Mass403.10
IUPAC Name(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid
SMILESN[C@@H](CC(=O)O)c1nnc([C@H](CC(=O)O)NC(=O)N[C@@H](CC(=O)O)C(=O)O)o1
InChIInChI=1S/C13H17N5O10/c14-4(1-7(19)20)10-17-18-11(28-10)5(2-8(21)22)15-13(27)16-6(12(25)26)3-9(23)24/h4-6H,1-3,14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,15,16,27)/t4-,5-,6-/m0/s1
InChIKeyWDJFIAMMWFXECI-ZLUOBGJFSA-N
XLogP-1.71
TPSA255.27 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 5-1.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

CID 122535659
CID 122535659
CID 117947861
CID 117947861
CID 44465414
CID 44465414
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 117947864
CID 117947864
CID 117947865
CID 117947865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid (CID 122535669) is (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid is N[C@@H](CC(=O)O)c1nnc([C@H](CC(=O)O)NC(=O)N[C@@H](CC(=O)O)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid?
The InChIKey is WDJFIAMMWFXECI-ZLUOBGJFSA-N. The full InChI is InChI=1S/C13H17N5O10/c14-4(1-7(19)20)10-17-18-11(28-10)5(2-8(21)22)15-13(27)16-6(12(25)26)3-9(23)24/h4-6H,1-3,14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,15,16,27)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid?
(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid has a molecular weight of 403.30 g/mol, XLogP of -1.71, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]-2-carboxyethyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 122535669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).