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

C11H15N5O8 — CID 145150980

IUPAC2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
SMILESN[C@@H](CC(=O)O)c1nnc(CNC(=O)NC(CC(=O)O)C(=O)O)o1
InChIInChI=1S/C11H15N5O8/c12-4(1-7(17)18)9-16-15-6(24-9)3-13-11(23)14-5(10(21)22)2-8(19)20/h4-5H,1-3,12H2,(H,17,18)(H,19,20)(H,21,22)(H2,13,14,23)/t4-,5?/m0/s1
InChIKeyMHUIFZYAMOIRRK-ROLXFIACSA-N
MW345.27 g/mol
LogP-1.73
Rot. Bonds9

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

2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid (PubChem CID 145150980) has the molecular formula C11H15N5O8 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
PubChem CID145150980
Molecular FormulaC11H15N5O8
Molecular Weight345.27 g/mol
Exact Mass345.09
IUPAC Name2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
SMILESN[C@@H](CC(=O)O)c1nnc(CNC(=O)NC(CC(=O)O)C(=O)O)o1
InChIInChI=1S/C11H15N5O8/c12-4(1-7(17)18)9-16-15-6(24-9)3-13-11(23)14-5(10(21)22)2-8(19)20/h4-5H,1-3,12H2,(H,17,18)(H,19,20)(H,21,22)(H2,13,14,23)/t4-,5?/m0/s1
InChIKeyMHUIFZYAMOIRRK-ROLXFIACSA-N
XLogP-1.73
TPSA217.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid with MolForge

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Related Compounds

acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802833
2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
CID 145151020
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 145150988
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]acetic acid
CID 134525926
(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150985
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]butanedioic acid
CID 83114385
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2R)-4-amino-2-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106421305
(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
CID 106897236
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid?
The IUPAC name of 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid (CID 145150980) is 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid?
The canonical SMILES for 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid is N[C@@H](CC(=O)O)c1nnc(CNC(=O)NC(CC(=O)O)C(=O)O)o1.
What is the InChIKey of 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid?
The InChIKey is MHUIFZYAMOIRRK-ROLXFIACSA-N. The full InChI is InChI=1S/C11H15N5O8/c12-4(1-7(17)18)9-16-15-6(24-9)3-13-11(23)14-5(10(21)22)2-8(19)20/h4-5H,1-3,12H2,(H,17,18)(H,19,20)(H,21,22)(H2,13,14,23)/t4-,5?/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid?
2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid has a molecular weight of 345.27 g/mol, XLogP of -1.73, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 145150980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).